data_c34319_6hvb ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID c34319_6hvb _Entry.Title ; NMR structure of Urotensin Peptide Asp-c[Cys-Phe-(N-Me)Trp-Lys-Tyr-Cys]-Val in SDS solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-10 _Entry.Accession_date 2018-10-10 _Entry.Last_release_date 2019-01-09 _Entry.Original_release_date 2019-01-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' c34319_6hvb stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 D. Brancaccio D. . . . c34319_6hvb 2 A. Carotenuto A. . . . c34319_6hvb 3 F. Merlino F. . . . c34319_6hvb 4 E. Billard E. . . . c34319_6hvb 5 A. Yousif A. M. . . c34319_6hvb 6 S. 'Di Maro' S. . . . c34319_6hvb 7 L. Abate L. . . . c34319_6hvb 8 R. Bellavita R. . . . c34319_6hvb 9 R. "D'Emmanuele di Villa Bianca" R. . . . c34319_6hvb 10 P. Santicioli P. . . . c34319_6hvb 11 L. Marinelli L. . . . c34319_6hvb 12 E. Novellino E. . . . c34319_6hvb 13 T. Hebert T. E. . . c34319_6hvb 14 W. Lubell W. D. . . c34319_6hvb 15 D. Chatenet D. . . . c34319_6hvb 16 P. Grieco P. . . . c34319_6hvb stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'G protein-coupled receptor' . c34319_6hvb N-Methylation . c34319_6hvb 'NMR solutions' . c34319_6hvb 'PEPTIDE BINDING PROTEIN' . c34319_6hvb SDS . c34319_6hvb 'urotensin II receptor' . c34319_6hvb stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 c34319_6hvb spectral_peak_list 1 c34319_6hvb stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 60 c34319_6hvb stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-01-11 . original BMRB . c34319_6hvb stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6HVB . c34319_6hvb PDB 6HVC . c34319_6hvb stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID c34319_6hvb _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.jmedchem.8b01601 _Citation.PubMed_ID 30615452 _Citation.Full_citation . _Citation.Title ; Functional Selectivity Revealed by N-Methylation Scanning of Human Urotensin II and Related Peptides. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM JMCMAR _Citation.Journal_ISSN 1520-4804 _Citation.Journal_CSD 0151 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Merlino F. . . . c34319_6hvb 1 2 E. Billard E. . . . c34319_6hvb 1 3 A. Yousif A. M. . . c34319_6hvb 1 4 S. 'Di Maro' S. . . . c34319_6hvb 1 5 D. Brancaccio D. . . . c34319_6hvb 1 6 L. Abate L. . . . c34319_6hvb 1 7 A. Carotenuto A. . . . c34319_6hvb 1 8 R. Bellavita R. . . . c34319_6hvb 1 9 R. "d'Emmanuele di Villa Bianca" R. . . . c34319_6hvb 1 10 P. Santicioli P. . . . c34319_6hvb 1 11 L. Marinelli L. . . . c34319_6hvb 1 12 E. Novellino E. . . . c34319_6hvb 1 13 T. Hebert T. . . . c34319_6hvb 1 14 W. Lubell W. D. . . c34319_6hvb 1 15 D. Chatenet D. . . . c34319_6hvb 1 16 P. Grieco P. . . . c34319_6hvb 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID c34319_6hvb _Assembly.ID 1 _Assembly.Name Urotensin-2 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . c34319_6hvb 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 7 7 SG . . . . . . . . . . . . c34319_6hvb 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID c34319_6hvb _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DCFXKYCV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1078.284 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID UII na c34319_6hvb 1 'Urotensin II' na c34319_6hvb 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 4 ASP . c34319_6hvb 1 2 5 CYS . c34319_6hvb 1 3 6 PHE . c34319_6hvb 1 4 7 E9M . c34319_6hvb 1 5 8 LYS . c34319_6hvb 1 6 9 TYR . c34319_6hvb 1 7 10 CYS . c34319_6hvb 1 8 11 VAL . c34319_6hvb 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 c34319_6hvb 1 . CYS 2 2 c34319_6hvb 1 . PHE 3 3 c34319_6hvb 1 . E9M 4 4 c34319_6hvb 1 . LYS 5 5 c34319_6hvb 1 . TYR 6 6 c34319_6hvb 1 . CYS 7 7 c34319_6hvb 1 . VAL 8 8 c34319_6hvb 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID c34319_6hvb _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . c34319_6hvb 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID c34319_6hvb _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . c34319_6hvb 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_E9M _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_E9M _Chem_comp.Entry_ID c34319_6hvb _Chem_comp.ID E9M _Chem_comp.Provenance PDB _Chem_comp.Name N-methyl-L-tryptophan _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code E9M _Chem_comp.PDB_code E9M _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-12-18 _Chem_comp.Modified_date 2018-12-18 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code W _Chem_comp.Three_letter_code E9M _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TRP _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H14 N2 O2' _Chem_comp.Formula_weight 218.252 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6BVW _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CNC(Cc1c[nH]c2c1cccc2)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 c34319_6hvb E9M CN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 c34319_6hvb E9M CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O SMILES_CANONICAL CACTVS 3.385 c34319_6hvb E9M CN[CH](Cc1c[nH]c2ccccc12)C(O)=O SMILES CACTVS 3.385 c34319_6hvb E9M CZCIKBSVHDNIDH-NSHDSACASA-N InChIKey InChI 1.03 c34319_6hvb E9M InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 InChI InChI 1.03 c34319_6hvb E9M N(C)C(Cc1cnc2c1cccc2)C(=O)O SMILES ACDLabs 12.01 c34319_6hvb E9M stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 c34319_6hvb E9M N-methyl-L-tryptophan 'SYSTEMATIC NAME' ACDLabs 12.01 c34319_6hvb E9M stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N1 . N . . N 0 . . . 1 no no . . . . -4.254 . -3.072 . 3.441 . -1.332 1.190 -0.523 1 . c34319_6hvb E9M CA CA CA C1 . C . . S 0 . . . 1 no no . . . . -3.260 . -2.168 . 2.873 . -1.864 -0.147 -0.230 2 . c34319_6hvb E9M CG CG CG C2 . C . . N 0 . . . 1 yes no . . . . -3.958 . -0.716 . 4.823 . 0.370 -1.046 0.357 3 . c34319_6hvb E9M CD1 CD1 CD1 C3 . C . . N 0 . . . 1 yes no . . . . -4.434 . -1.417 . 5.895 . 0.830 -2.180 -0.196 4 . c34319_6hvb E9M CD2 CD2 CD2 C4 . C . . N 0 . . . 1 yes no . . . . -4.738 . 0.483 . 4.747 . 1.481 -0.091 0.363 5 . c34319_6hvb E9M CE2 CE2 CE2 C5 . C . . N 0 . . . 1 yes no . . . . -5.666 . 0.443 . 5.805 . 2.573 -0.762 -0.217 6 . c34319_6hvb E9M C C C C6 . C . . N 0 . . . 1 no no . . . . -2.036 . -2.941 . 2.392 . -3.294 -0.028 0.232 7 . c34319_6hvb E9M O O O O1 . O . . N 0 . . . 1 no no . . . . -1.277 . -3.483 . 3.197 . -3.677 0.992 0.754 8 . c34319_6hvb E9M CB CB CB C7 . C . . N 0 . . . 1 no no . . . . -2.844 . -1.121 . 3.905 . -1.025 -0.801 0.869 9 . c34319_6hvb E9M CE3 CE3 CE3 C8 . C . . N 0 . . . 1 yes no . . . . -4.739 . 1.587 . 3.890 . 1.625 1.228 0.798 10 . c34319_6hvb E9M NE1 NE1 NE1 N2 . N . . N 0 . . . 1 yes no . . . . -5.461 . -0.726 . 6.490 . 2.145 -2.029 -0.545 11 . c34319_6hvb E9M CZ3 CZ3 CZ3 C9 . C . . N 0 . . . 1 yes no . . . . -5.654 . 2.599 . 4.112 . 2.828 1.861 0.658 12 . c34319_6hvb E9M CZ2 CZ2 CZ2 C10 . C . . N 0 . . . 1 yes no . . . . -6.587 . 1.464 . 6.027 . 3.789 -0.098 -0.349 13 . c34319_6hvb E9M CH2 CH2 CH2 C11 . C . . N 0 . . . 1 yes no . . . . -6.566 . 2.533 . 5.172 . 3.909 1.203 0.086 14 . c34319_6hvb E9M CN2 CN2 CN2 C12 . C . . N 0 . . . 1 no no . . . . -3.809 . -4.218 . 4.243 . -1.731 1.634 -1.866 15 . c34319_6hvb E9M OXT OXT OXT O2 . O . . N 0 . . . 1 no yes . . . . -2.143 . -3.432 . 1.120 . -4.141 -1.056 0.064 16 . c34319_6hvb E9M H H H H1 . H . . N 0 . . . 1 no no . . . . -4.849 . -2.521 . 4.026 . -1.620 1.856 0.178 17 . c34319_6hvb E9M HA HA HA H3 . H . . N 0 . . . 1 no no . . . . -3.699 . -1.646 . 2.010 . -1.824 -0.760 -1.131 18 . c34319_6hvb E9M HD1 HD1 HD1 H4 . H . . N 0 . . . 1 no no . . . . -4.058 . -2.374 . 6.226 . 0.249 -3.078 -0.343 19 . c34319_6hvb E9M HB3 HB3 HB3 H5 . H . . N 0 . . . 1 no no . . . . -2.025 . -1.535 . 4.512 . -0.984 -0.140 1.735 20 . c34319_6hvb E9M HB2 HB2 HB2 H6 . H . . N 0 . . . 1 no no . . . . -2.489 . -0.227 . 3.371 . -1.479 -1.749 1.157 21 . c34319_6hvb E9M HE3 HE3 HE3 H7 . H . . N 0 . . . 1 no no . . . . -4.039 . 1.648 . 3.070 . 0.789 1.746 1.243 22 . c34319_6hvb E9M HE1 HE1 HE1 H8 . H . . N 0 . . . 1 no no . . . . -5.976 . -1.027 . 7.293 . 2.693 -2.712 -0.961 23 . c34319_6hvb E9M HZ3 HZ3 HZ3 H9 . H . . N 0 . . . 1 no no . . . . -5.666 . 3.456 . 3.456 . 2.939 2.881 0.995 24 . c34319_6hvb E9M HZ2 HZ2 HZ2 H10 . H . . N 0 . . . 1 no no . . . . -7.292 . 1.414 . 6.844 . 4.636 -0.601 -0.792 25 . c34319_6hvb E9M HH2 HH2 HH2 H11 . H . . N 0 . . . 1 no no . . . . -7.267 . 3.341 . 5.318 . 4.853 1.717 -0.018 26 . c34319_6hvb E9M HN3 HN3 HN3 H12 . H . . N 0 . . . 1 no no . . . . -4.685 . -4.787 . 4.588 . -1.397 2.659 -2.024 27 . c34319_6hvb E9M HN1 HN1 HN1 H13 . H . . N 0 . . . 1 no no . . . . -3.168 . -4.868 . 3.629 . -1.276 0.984 -2.613 28 . c34319_6hvb E9M HN2 HN2 HN2 H14 . H . . N 0 . . . 1 no no . . . . -3.240 . -3.858 . 5.113 . -2.816 1.587 -1.956 29 . c34319_6hvb E9M HXT HXT HXT H15 . H . . N 0 . . . 1 no no . . . . -1.572 . -4.185 . 1.022 . -5.048 -0.932 0.376 30 . c34319_6hvb E9M stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C CA no N 1 . c34319_6hvb E9M 2 . DOUB C O no N 2 . c34319_6hvb E9M 3 . SING CA N no N 3 . c34319_6hvb E9M 4 . SING CA CB no N 4 . c34319_6hvb E9M 5 . SING N CN2 no N 5 . c34319_6hvb E9M 6 . DOUB CE3 CZ3 yes N 6 . c34319_6hvb E9M 7 . SING CE3 CD2 yes N 7 . c34319_6hvb E9M 8 . SING CB CG no N 8 . c34319_6hvb E9M 9 . SING CZ3 CH2 yes N 9 . c34319_6hvb E9M 10 . SING CD2 CG yes N 10 . c34319_6hvb E9M 11 . DOUB CD2 CE2 yes N 11 . c34319_6hvb E9M 12 . DOUB CG CD1 yes N 12 . c34319_6hvb E9M 13 . DOUB CH2 CZ2 yes N 13 . c34319_6hvb E9M 14 . SING CE2 CZ2 yes N 14 . c34319_6hvb E9M 15 . SING CE2 NE1 yes N 15 . c34319_6hvb E9M 16 . SING CD1 NE1 yes N 16 . c34319_6hvb E9M 17 . SING C OXT no N 17 . c34319_6hvb E9M 18 . SING N H no N 18 . c34319_6hvb E9M 19 . SING CA HA no N 19 . c34319_6hvb E9M 20 . SING CD1 HD1 no N 20 . c34319_6hvb E9M 21 . SING CB HB3 no N 21 . c34319_6hvb E9M 22 . SING CB HB2 no N 22 . c34319_6hvb E9M 23 . SING CE3 HE3 no N 23 . c34319_6hvb E9M 24 . SING NE1 HE1 no N 24 . c34319_6hvb E9M 25 . SING CZ3 HZ3 no N 25 . c34319_6hvb E9M 26 . SING CZ2 HZ2 no N 26 . c34319_6hvb E9M 27 . SING CH2 HH2 no N 27 . c34319_6hvb E9M 28 . SING CN2 HN3 no N 28 . c34319_6hvb E9M 29 . SING CN2 HN1 no N 29 . c34319_6hvb E9M 30 . SING CN2 HN2 no N 30 . c34319_6hvb E9M 31 . SING OXT HXT no N 31 . c34319_6hvb E9M stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID c34319_6hvb _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '2.0 mM 1H peptide, 200 mM [U-99% 2H] SDS, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 peptide 'natural abundance' . . 1 $entity_1 . . 2.0 . . mM . . . . c34319_6hvb 1 2 SDS '[U-99% 2H]' . . . . . . 200 . . mM . . . . c34319_6hvb 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID c34319_6hvb _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.0 . mM c34319_6hvb 1 pH 5.5 . pH c34319_6hvb 1 pressure 1 . atm c34319_6hvb 1 temperature 298 . K c34319_6hvb 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID c34319_6hvb _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . c34319_6hvb 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement c34319_6hvb 1 'structure calculation' c34319_6hvb 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID c34319_6hvb _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . c34319_6hvb 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' c34319_6hvb 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID c34319_6hvb _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID c34319_6hvb _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 700 . . . c34319_6hvb 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID c34319_6hvb _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . c34319_6hvb 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . c34319_6hvb 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . c34319_6hvb 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID c34319_6hvb _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.0 external direct 1.0 . . . . . c34319_6hvb 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID c34319_6hvb _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . c34319_6hvb 1 2 '2D 1H-1H TOCSY' . . . c34319_6hvb 1 3 '2D DQF-COSY' . . . c34319_6hvb 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.466 0.002 . . . . . . A 4 ASP HA . c34319_6hvb 1 2 . 1 1 1 1 ASP HB2 H 1 2.833 0.006 . . . . . . A 4 ASP HB2 . c34319_6hvb 1 3 . 1 1 1 1 ASP HB3 H 1 2.833 0.006 . . . . . . A 4 ASP HB3 . c34319_6hvb 1 4 . 1 1 2 2 CYS H H 1 8.561 0.001 . . . . . . A 5 CYS H . c34319_6hvb 1 5 . 1 1 2 2 CYS HA H 1 5.581 0.005 . . . . . . A 5 CYS HA . c34319_6hvb 1 6 . 1 1 2 2 CYS HB2 H 1 2.896 0.004 . . . . . . A 5 CYS HB2 . c34319_6hvb 1 7 . 1 1 2 2 CYS HB3 H 1 2.983 0.005 . . . . . . A 5 CYS HB3 . c34319_6hvb 1 8 . 1 1 3 3 PHE H H 1 9.172 0.000 . . . . . . A 6 PHE H . c34319_6hvb 1 9 . 1 1 3 3 PHE HA H 1 5.114 0.000 . . . . . . A 6 PHE HA . c34319_6hvb 1 10 . 1 1 3 3 PHE HB2 H 1 3.056 0.000 . . . . . . A 6 PHE HB2 . c34319_6hvb 1 11 . 1 1 3 3 PHE HB3 H 1 3.149 0.002 . . . . . . A 6 PHE HB3 . c34319_6hvb 1 12 . 1 1 3 3 PHE HD1 H 1 7.263 0.002 . . . . . . A 6 PHE HD1 . c34319_6hvb 1 13 . 1 1 3 3 PHE HD2 H 1 7.263 0.002 . . . . . . A 6 PHE HD2 . c34319_6hvb 1 14 . 1 1 3 3 PHE HE1 H 1 7.193 0.000 . . . . . . A 6 PHE HE1 . c34319_6hvb 1 15 . 1 1 3 3 PHE HE2 H 1 7.193 0.000 . . . . . . A 6 PHE HE2 . c34319_6hvb 1 16 . 1 1 4 4 E9M H1 H 1 2.914 0.000 . . . . . . A 7 E9M H1 . c34319_6hvb 1 17 . 1 1 4 4 E9M HA H 1 4.181 0.001 . . . . . . A 7 E9M HA . c34319_6hvb 1 18 . 1 1 4 4 E9M HB2 H 1 3.748 0.002 . . . . . . A 7 E9M HB2 . c34319_6hvb 1 19 . 1 1 4 4 E9M HB3 H 1 3.070 0.004 . . . . . . A 7 E9M HB3 . c34319_6hvb 1 20 . 1 1 4 4 E9M HD1 H 1 7.337 0.000 . . . . . . A 7 E9M HD1 . c34319_6hvb 1 21 . 1 1 4 4 E9M HE1 H 1 10.248 0.001 . . . . . . A 7 E9M HE1 . c34319_6hvb 1 22 . 1 1 4 4 E9M HE3 H 1 7.603 0.001 . . . . . . A 7 E9M HE3 . c34319_6hvb 1 23 . 1 1 4 4 E9M 2HN H 1 2.914 0.000 . . . . . . A 7 E9M 2HN . c34319_6hvb 1 24 . 1 1 4 4 E9M 3HN H 1 2.914 0.000 . . . . . . A 7 E9M 3HN . c34319_6hvb 1 25 . 1 1 4 4 E9M HZ2 H 1 7.570 0.003 . . . . . . A 7 E9M HZ2 . c34319_6hvb 1 26 . 1 1 4 4 E9M HZ3 H 1 7.192 0.001 . . . . . . A 7 E9M HZ3 . c34319_6hvb 1 27 . 1 1 5 5 LYS H H 1 6.274 0.003 . . . . . . A 8 LYS H . c34319_6hvb 1 28 . 1 1 5 5 LYS HA H 1 4.046 0.002 . . . . . . A 8 LYS HA . c34319_6hvb 1 29 . 1 1 5 5 LYS HB2 H 1 0.965 0.001 . . . . . . A 8 LYS HB2 . c34319_6hvb 1 30 . 1 1 5 5 LYS HB3 H 1 1.161 0.001 . . . . . . A 8 LYS HB3 . c34319_6hvb 1 31 . 1 1 5 5 LYS HG2 H 1 -0.249 0.000 . . . . . . A 8 LYS HG2 . c34319_6hvb 1 32 . 1 1 5 5 LYS HG3 H 1 0.039 0.002 . . . . . . A 8 LYS HG3 . c34319_6hvb 1 33 . 1 1 5 5 LYS HD2 H 1 1.029 0.000 . . . . . . A 8 LYS HD2 . c34319_6hvb 1 34 . 1 1 5 5 LYS HD3 H 1 1.029 0.000 . . . . . . A 8 LYS HD3 . c34319_6hvb 1 35 . 1 1 5 5 LYS HE2 H 1 2.419 0.004 . . . . . . A 8 LYS HE2 . c34319_6hvb 1 36 . 1 1 5 5 LYS HE3 H 1 2.511 0.004 . . . . . . A 8 LYS HE3 . c34319_6hvb 1 37 . 1 1 5 5 LYS HZ1 H 1 7.249 0.005 . . . . . . A 8 LYS HZ1 . c34319_6hvb 1 38 . 1 1 5 5 LYS HZ2 H 1 7.249 0.005 . . . . . . A 8 LYS HZ2 . c34319_6hvb 1 39 . 1 1 5 5 LYS HZ3 H 1 7.249 0.005 . . . . . . A 8 LYS HZ3 . c34319_6hvb 1 40 . 1 1 6 6 TYR H H 1 8.182 0.000 . . . . . . A 9 TYR H . c34319_6hvb 1 41 . 1 1 6 6 TYR HA H 1 4.788 0.000 . . . . . . A 9 TYR HA . c34319_6hvb 1 42 . 1 1 6 6 TYR HB2 H 1 2.919 0.002 . . . . . . A 9 TYR HB2 . c34319_6hvb 1 43 . 1 1 6 6 TYR HB3 H 1 3.071 0.002 . . . . . . A 9 TYR HB3 . c34319_6hvb 1 44 . 1 1 6 6 TYR HD1 H 1 7.135 0.002 . . . . . . A 9 TYR HD1 . c34319_6hvb 1 45 . 1 1 6 6 TYR HD2 H 1 7.135 0.002 . . . . . . A 9 TYR HD2 . c34319_6hvb 1 46 . 1 1 6 6 TYR HE1 H 1 6.685 0.001 . . . . . . A 9 TYR HE1 . c34319_6hvb 1 47 . 1 1 6 6 TYR HE2 H 1 6.685 0.001 . . . . . . A 9 TYR HE2 . c34319_6hvb 1 48 . 1 1 7 7 CYS H H 1 8.411 0.000 . . . . . . A 10 CYS H . c34319_6hvb 1 49 . 1 1 7 7 CYS HA H 1 5.357 0.002 . . . . . . A 10 CYS HA . c34319_6hvb 1 50 . 1 1 7 7 CYS HB2 H 1 2.932 0.003 . . . . . . A 10 CYS HB2 . c34319_6hvb 1 51 . 1 1 7 7 CYS HB3 H 1 2.932 0.003 . . . . . . A 10 CYS HB3 . c34319_6hvb 1 52 . 1 1 8 8 VAL H H 1 8.391 0.000 . . . . . . A 11 VAL H . c34319_6hvb 1 53 . 1 1 8 8 VAL HA H 1 4.453 0.004 . . . . . . A 11 VAL HA . c34319_6hvb 1 54 . 1 1 8 8 VAL HB H 1 2.273 0.000 . . . . . . A 11 VAL HB . c34319_6hvb 1 55 . 1 1 8 8 VAL HG11 H 1 1.011 0.004 . . . . . . A 11 VAL HG11 . c34319_6hvb 1 56 . 1 1 8 8 VAL HG12 H 1 1.011 0.004 . . . . . . A 11 VAL HG12 . c34319_6hvb 1 57 . 1 1 8 8 VAL HG13 H 1 1.011 0.004 . . . . . . A 11 VAL HG13 . c34319_6hvb 1 58 . 1 1 8 8 VAL HG21 H 1 1.011 0.004 . . . . . . A 11 VAL HG21 . c34319_6hvb 1 59 . 1 1 8 8 VAL HG22 H 1 1.011 0.004 . . . . . . A 11 VAL HG22 . c34319_6hvb 1 60 . 1 1 8 8 VAL HG23 H 1 1.011 0.004 . . . . . . A 11 VAL HG23 . c34319_6hvb 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID c34319_6hvb _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H1 # INAME 2 H1 2 7.337 10.247 1 U 1.304e+06 1.72e+03 a 0 57 61 0 3 7.567 10.248 1 U 5.907e+05 1.27e+03 a 0 64 61 0 4 10.249 10.248 1 U 1.707e+07 4.00e+03 a 0 61 61 0 5 10.249 7.566 1 U 7.328e+05 9.79e+02 a 0 61 64 0 6 10.245 7.337 1 U 1.600e+06 1.71e+03 a 0 61 57 0 7 7.337 7.337 1 U 2.691e+07 3.69e+04 a 0 57 57 0 9 4.044 6.274 1 U 9.755e+05 1.41e+03 a 0 70 68 0 11 6.274 4.044 1 U 8.147e+05 1.46e+03 a 0 68 70 0 14 1.160 6.274 1 U 6.423e+05 1.99e+03 a 0 73 68 0 15 1.159 1.162 1 U 7.967e+05 1.36e+06 a 0 73 73 0 16 6.274 1.161 1 U 3.584e+05 2.19e+03 a 0 68 73 0 17 0.966 6.274 1 U 7.487e+05 2.17e+03 a 0 72 68 0 18 0.965 0.965 1 U 8.483e+06 2.56e+05 a 0 72 72 0 19 6.274 0.965 1 U 3.814e+05 1.89e+03 a 0 68 72 0 20 1.159 0.964 1 U 5.038e+06 8.77e+03 a 0 73 72 0 21 0.965 1.158 1 U 5.568e+06 4.42e+03 a 0 72 73 0 22 0.038 6.274 1 U 1.079e+06 1.84e+03 a 0 77 68 0 23 -0.249 6.274 1 U 5.514e+05 1.81e+03 a 0 76 68 0 25 -0.249 -0.249 1 U 1.446e+07 2.14e+03 a 0 76 76 0 26 6.274 0.040 1 U 5.917e+05 2.00e+03 a 0 68 77 0 27 6.274 -0.249 1 U 2.783e+05 2.08e+03 a 0 68 76 0 29 0.041 -0.249 1 U 4.258e+06 1.99e+03 a 0 77 76 0 30 -0.249 0.043 1 U 4.374e+06 2.07e+03 a 0 76 77 0 37 5.114 9.172 1 U 4.773e+05 1.63e+03 a 0 23 21 0 38 9.172 9.172 1 U 1.589e+07 3.87e+03 a 0 21 21 0 40 9.172 5.114 1 U 4.463e+05 2.05e+03 a 0 21 23 0 41 5.114 5.114 1 U 1.755e+07 4.34e+03 a 0 23 23 0 42 3.150 9.172 1 U 6.755e+05 3.77e+03 a 0 26 21 0 43 3.151 3.149 1 U 1.708e+07 2.57e+04 a 0 26 26 0 44 9.172 3.148 1 U 6.007e+05 1.89e+03 a 0 21 26 0 45 3.056 9.172 1 U 1.160e+06 5.72e+03 a 0 25 21 0 46 3.056 3.056 1 U 2.842e+07 1.47e+05 a 0 25 25 0 47 9.172 3.056 1 U 6.523e+05 1.98e+03 a 0 21 25 0 48 3.056 3.149 1 U 9.907e+06 5.57e+04 a 0 25 26 0 49 3.151 3.056 1 U 9.088e+06 6.00e+04 a 0 26 25 0 51 5.114 7.263 1 U 6.398e+05 1.35e+03 a 0 23 40 0 52 7.265 7.264 1 U 4.531e+06 9.21e+05 a 0 40 40 0 53 7.263 5.114 1 U 4.323e+05 1.40e+03 a 0 40 23 0 56 3.154 7.263 1 U 1.214e+06 6.93e+03 a 0 26 40 0 57 3.056 7.263 1 U 1.696e+06 6.22e+03 a 0 25 40 0 58 7.266 3.148 1 U 8.393e+05 2.14e+03 a 0 40 26 0 59 7.266 3.056 1 U 1.226e+06 3.41e+03 a 0 40 25 0 60 4.181 7.337 1 U 1.318e+06 1.08e+03 a 0 46 57 0 62 4.181 6.274 1 U 3.140e+05 1.88e+03 a 0 46 68 0 69 3.071 7.337 1 U 3.559e+05 1.52e+03 a 0 48 57 0 70 2.914 7.337 1 U 2.048e+05 1.77e+03 a 0 44 57 0 74 4.181 4.183 1 U 1.756e+07 9.85e+03 a 0 46 46 0 76 3.067 3.067 1 U 1.489e+07 2.22e+05 a 0 48 48 0 77 2.914 2.914 1 U 3.357e+06 2.26e+06 a 0 44 44 0 78 3.067 2.914 1 U 3.259e+06 5.66e+04 a 0 0 44 0 79 2.914 3.067 1 U 8.174e+06 1.57e+04 a 0 0 48 0 80 3.075 6.274 1 U 1.060e+06 1.87e+03 a 0 48 68 0 81 2.914 6.274 1 U 1.162e+05 2.14e+03 a 0 44 68 0 87 4.788 8.182 1 U 5.653e+05 1.70e+03 a 0 96 94 0 88 3.070 8.182 1 U 9.161e+05 2.11e+03 a 0 99 94 0 90 4.788 7.134 1 U 1.321e+06 1.28e+03 a 0 96 114 0 91 3.070 7.134 1 U 1.837e+06 2.12e+03 a 0 99 114 0 92 2.917 7.135 1 U 1.903e+06 1.74e+03 a 0 98 114 0 94 4.788 6.686 1 U 7.103e+04 4.79e+03 a 0 96 113 0 95 2.920 6.686 1 U 1.267e+05 2.02e+03 a 0 98 113 0 96 3.072 6.686 1 U 1.596e+05 2.04e+03 a 0 99 113 0 98 5.356 8.411 1 U 3.486e+05 1.86e+04 a 0 119 117 0 101 4.044 8.182 1 U 4.669e+05 1.64e+03 a 0 70 94 0 102 4.788 8.411 1 U 2.494e+06 1.76e+03 a 0 96 117 0 103 4.455 8.391 1 U 5.313e+05 1.66e+03 a 0 128 126 0 104 1.011 8.391 1 U 1.494e+06 1.57e+03 a 0 141 126 0 105 5.579 8.560 1 U 4.130e+05 1.90e+03 a 0 14 12 0 106 2.985 8.562 1 U 9.388e+05 3.45e+03 a 0 17 12 0 107 2.894 8.560 1 U 4.167e+05 9.97e+03 a 0 16 12 0 108 5.579 9.172 1 U 2.611e+06 1.61e+03 a 0 14 21 0 110 4.464 8.562 1 U 2.076e+06 1.66e+03 a 0 4 12 0 111 2.825 8.562 1 U 1.027e+06 4.69e+03 a 0 8 12 0 113 5.359 9.172 1 U 4.674e+05 1.89e+03 a 0 119 21 0 114 2.273 8.391 1 U 2.514e+05 1.86e+03 a 0 130 126 0 116 2.935 8.411 1 U 2.954e+06 3.14e+03 a 0 123 117 0 118 2.919 8.182 1 U 1.526e+06 2.10e+03 a 0 98 94 0 119 3.070 8.411 1 U 6.788e+05 3.10e+03 a 0 99 117 0 124 2.893 9.172 1 U 1.430e+06 4.02e+03 a 0 16 21 0 125 8.182 8.182 1 U 1.887e+07 3.95e+03 a 0 94 94 0 126 4.788 4.788 1 U 5.466e+05 1.02e+04 a 0 96 96 0 127 6.267 8.182 1 U 8.656e+05 1.61e+03 a 0 68 94 0 128 8.182 9.172 1 U 2.721e+05 1.79e+03 a 0 94 21 0 129 8.560 8.560 1 U 1.826e+07 3.46e+03 a 0 12 12 0 131 8.411 8.411 1 U 1.813e+07 1.03e+05 a 0 117 117 0 132 5.354 5.358 1 U 1.170e+07 2.77e+03 a 0 119 119 0 133 5.356 5.579 1 U 2.671e+06 1.79e+03 a 0 119 14 0 135 8.391 8.391 1 U 3.031e+07 4.42e+04 a 0 126 126 0 136 4.456 4.456 1 U 2.329e+07 1.44e+05 a 0 128 128 0 137 6.277 7.337 1 U 3.848e+05 1.52e+03 a 0 68 57 0 138 7.136 7.135 1 U 4.508e+07 8.07e+04 a 0 114 114 0 140 6.685 6.687 1 U 4.545e+07 1.94e+04 a 0 113 113 0 141 6.274 7.138 1 U 1.958e+05 1.78e+03 a 0 68 114 0 142 6.686 7.135 1 U 4.201e+06 2.48e+03 a 0 113 114 0 146 2.828 2.827 1 U 5.687e+07 3.84e+04 a 0 8 8 0 147 4.465 4.465 1 U 2.186e+07 1.52e+05 a 0 4 4 0 148 2.512 7.252 1 U 5.724e+05 3.27e+03 a 0 85 91 0 149 2.418 7.252 1 U 7.073e+05 3.92e+03 a 0 84 91 0 150 2.514 2.513 1 U 2.656e+07 2.89e+04 a 0 85 85 0 151 2.416 2.418 1 U 2.561e+07 3.71e+04 a 0 84 84 0 152 7.253 7.253 1 U 2.296e+06 8.54e+05 a 0 91 91 0 153 2.838 4.466 1 U 9.311e+05 4.46e+03 a 0 8 4 0 154 4.467 2.838 1 U 1.735e+06 1.78e+03 a 0 4 8 0 155 2.987 2.987 1 U 1.476e+07 9.57e+04 a 0 17 17 0 156 2.894 2.895 1 U 1.081e+07 3.54e+05 a 0 16 16 0 157 2.894 2.988 1 U 5.636e+06 7.19e+04 a 0 16 17 0 158 2.987 2.895 1 U 7.282e+06 8.52e+04 a 0 17 16 0 159 3.069 4.181 1 U 1.719e+06 2.88e+03 a 0 48 46 0 161 4.181 3.076 1 U 1.164e+06 1.65e+03 a 0 46 48 0 162 2.914 4.181 1 U 2.089e+06 1.63e+03 a 0 44 46 0 163 4.181 2.914 1 U 2.359e+06 1.02e+03 a 0 46 44 0 164 2.416 2.513 1 U 7.574e+06 6.60e+04 a 0 84 85 0 165 2.514 2.418 1 U 7.742e+06 6.44e+04 a 0 85 84 0 167 3.073 3.072 1 U 1.538e+07 1.21e+05 a 0 99 99 0 168 2.919 2.918 1 U 1.239e+06 1.81e+06 a 0 98 98 0 169 2.919 3.069 1 U 8.174e+06 1.57e+04 a 0 98 99 0 170 3.073 2.919 1 U 5.670e+06 5.05e+04 a 0 99 98 0 171 2.935 2.935 1 U 3.432e+07 3.51e+05 a 0 123 123 0 172 2.273 2.273 1 U 2.970e+07 1.76e+04 a 0 130 130 0 173 1.011 1.014 1 U 6.244e+06 1.64e+06 a 0 141 141 0 174 1.011 4.452 1 U 7.564e+05 1.68e+03 a 0 141 128 0 175 4.456 1.002 1 U 1.062e+06 1.19e+03 a 0 128 141 0 176 2.273 4.452 1 U 8.249e+05 1.30e+03 a 0 130 128 0 177 4.453 2.273 1 U 1.013e+06 1.50e+03 a 0 128 130 0 178 7.136 8.182 1 U 6.043e+05 1.26e+03 a 0 114 94 0 179 8.182 7.136 1 U 6.629e+05 1.48e+03 a 0 94 114 0 180 7.132 8.411 1 U 1.433e+05 2.09e+03 a 0 114 117 0 181 2.513 6.684 1 U 1.633e+05 1.95e+03 a 0 85 113 0 182 2.418 6.683 1 U 9.873e+04 2.33e+03 a 0 84 113 0 183 0.998 6.684 1 U 2.807e+05 2.11e+03 a 0 0 113 0 184 0.040 6.684 1 U 1.422e+05 1.82e+03 a 0 77 113 0 185 -0.249 6.683 1 U 1.271e+05 2.20e+03 a 0 76 113 0 190 7.568 7.573 1 U 2.564e+07 1.43e+05 a 0 64 64 0 191 2.974 5.579 1 U 7.929e+05 6.24e+03 a 0 17 14 0 192 2.894 5.579 1 U 1.500e+06 5.40e+03 a 0 16 14 0 193 5.580 2.975 1 U 9.582e+05 3.95e+03 a 0 14 17 0 194 5.580 2.893 1 U 1.483e+06 3.33e+03 a 0 14 16 0 195 2.927 5.357 1 U 2.191e+06 2.42e+03 a 0 123 119 0 196 5.358 2.927 1 U 2.421e+06 2.01e+03 a 0 119 123 0 197 3.147 5.114 1 U 1.019e+06 3.88e+03 a 0 26 23 0 198 3.056 5.114 1 U 1.071e+06 5.84e+03 a 0 25 23 0 199 2.914 5.114 1 U 2.784e+06 1.96e+03 a 0 0 23 0 200 5.114 3.146 1 U 9.613e+05 1.96e+03 a 0 23 26 0 201 5.114 3.056 1 U 8.504e+05 1.84e+03 a 0 23 25 0 202 5.114 2.914 1 U 3.363e+06 1.08e+03 a 0 23 0 0 203 1.011 5.358 1 U 1.695e+05 2.15e+03 a 0 141 119 0 204 5.358 1.010 1 U 1.592e+05 1.89e+03 a 0 119 141 0 205 1.163 4.044 1 U 1.221e+06 1.88e+03 a 0 73 70 0 206 0.967 4.044 1 U 1.121e+06 1.76e+03 a 0 72 70 0 207 4.050 1.161 1 U 9.354e+05 1.83e+03 a 0 70 73 0 208 4.050 0.966 1 U 9.112e+05 2.01e+03 a 0 70 72 0 209 0.037 4.046 1 U 3.225e+05 2.08e+03 a 0 77 70 0 210 4.047 0.036 1 U 1.752e+05 2.17e+03 a 0 70 77 0 211 -0.249 4.047 1 U 1.885e+05 2.01e+03 a 0 76 70 0 212 4.048 -0.249 1 U 7.703e+04 2.19e+03 a 0 70 76 0 213 1.010 2.933 1 U 2.009e+05 2.13e+03 a 0 141 123 0 214 2.933 1.010 1 U 2.085e+05 3.24e+03 a 0 123 141 0 215 1.011 2.843 1 U 3.502e+05 1.91e+03 a 0 141 8 0 216 2.836 1.014 1 U 3.535e+05 2.54e+03 a 0 8 141 0 217 1.008 2.273 1 U 2.689e+06 1.92e+03 a 0 141 130 0 218 2.273 1.006 1 U 2.575e+06 5.05e+03 a 0 130 141 0 225 0.041 0.040 1 U 1.124e+07 1.90e+04 a 0 77 77 0 226 0.036 2.509 1 U 1.171e+05 2.41e+03 a 0 77 85 0 227 2.508 0.034 1 U 2.188e+04 2.51e+03 a 0 85 77 0 228 2.426 0.035 1 U 1.302e+05 2.21e+03 a 0 84 77 0 229 0.036 2.425 1 U 2.010e+05 2.08e+03 a 0 77 84 0 230 -0.249 2.422 1 U 1.432e+05 2.11e+03 a 0 76 84 0 231 -0.249 2.515 1 U 2.331e+05 2.41e+03 a 0 76 85 0 232 2.422 -0.249 1 U 3.785e+04 2.52e+03 a 0 84 76 0 234 2.514 -0.249 1 U 1.663e+05 2.34e+03 a 0 85 76 0 235 0.041 1.160 1 U 4.581e+05 1.98e+03 a 0 77 73 0 236 -0.249 1.163 1 U 2.791e+05 2.27e+03 a 0 76 73 0 237 1.161 0.038 1 U 4.969e+05 2.34e+03 a 0 73 77 0 238 1.161 -0.249 1 U 3.492e+05 2.29e+03 a 0 73 76 0 241 0.042 0.966 1 U 5.846e+04 4.65e+03 a 0 77 72 0 242 0.966 0.042 1 U 2.267e+04 4.42e+03 a 0 72 77 0 243 -0.249 0.965 1 U 9.351e+05 4.18e+03 a 0 76 72 0 244 0.965 -0.249 1 U 5.736e+05 6.03e+03 a 0 72 76 0 245 8.391 1.020 1 U 1.214e+06 1.34e+03 a 0 126 141 0 246 8.391 2.273 1 U 1.741e+05 2.07e+03 a 0 126 130 0 249 7.241 2.414 1 U 6.925e+05 2.62e+03 a 0 91 84 0 250 7.241 2.500 1 U 6.701e+05 2.63e+03 a 0 91 85 0 251 4.788 3.069 1 U 1.377e+06 1.90e+03 a 0 96 99 0 252 4.788 2.920 1 U 9.882e+05 1.85e+03 a 0 96 98 0 253 6.274 3.069 1 U 8.971e+05 1.83e+03 a 0 68 48 0 254 6.275 4.181 1 U 4.045e+05 1.75e+03 a 0 68 46 0 255 9.172 2.906 1 U 1.110e+06 2.68e+03 a 0 21 16 0 256 8.562 2.830 1 U 7.462e+05 2.47e+03 a 0 12 8 0 257 8.561 2.900 1 U 5.765e+05 2.79e+03 a 0 12 16 0 258 8.561 2.980 1 U 6.559e+05 1.98e+03 a 0 12 17 0 259 8.562 4.471 1 U 1.208e+06 1.51e+03 a 0 12 4 0 261 8.411 2.932 1 U 2.528e+06 2.32e+03 a 0 117 123 0 263 9.172 8.182 1 U 2.980e+05 1.78e+03 a 0 21 94 0 264 7.259 9.172 1 U 1.400e+05 1.85e+03 a 0 40 21 0 266 9.172 7.258 1 U 1.994e+05 2.42e+03 a 0 21 40 0 267 8.411 7.132 1 U 1.980e+05 1.96e+03 a 0 117 114 0 268 9.172 5.579 1 U 2.036e+06 1.84e+03 a 0 21 14 0 269 9.172 5.361 1 U 3.234e+05 2.01e+03 a 0 21 119 0 271 7.260 7.573 1 U 2.202e+06 7.48e+03 a 0 0 64 0 272 7.567 7.261 1 U 1.895e+06 2.78e+03 a 0 64 65 0 273 7.604 7.603 1 U 2.209e+07 1.78e+05 a 0 58 58 0 274 7.192 7.192 1 U 5.456e+07 1.63e+05 a 0 62 62 0 275 7.192 7.604 1 U 2.273e+06 6.92e+03 a 0 62 58 0 276 7.604 7.192 1 U 1.999e+06 2.88e+03 a 0 58 62 0 277 6.686 7.604 1 U 1.847e+05 1.87e+03 a 0 113 58 0 278 7.605 6.686 1 U 1.905e+05 1.64e+03 a 0 58 113 0 279 6.279 7.603 1 U 4.369e+05 1.72e+03 a 0 68 58 0 280 7.603 6.279 1 U 2.904e+05 1.88e+03 a 0 58 68 0 281 4.181 7.603 1 U 2.113e+05 1.65e+03 a 0 46 58 0 282 7.603 4.181 1 U 1.748e+05 2.07e+03 a 0 58 46 0 283 3.065 7.603 1 U 9.418e+05 1.93e+03 a 0 48 58 0 284 2.914 7.600 1 U 1.200e+05 2.04e+03 a 0 44 58 0 285 7.604 3.067 1 U 5.243e+05 1.82e+03 a 0 58 48 0 286 7.602 2.914 1 U 8.993e+04 2.23e+03 a 0 58 44 0 287 8.182 6.266 1 U 7.042e+05 1.83e+03 a 0 94 68 0 288 7.132 6.272 1 U 1.501e+05 2.09e+03 a 0 114 68 0 289 7.337 6.277 1 U 2.020e+05 2.16e+03 a 0 57 68 0 290 7.137 6.686 1 U 4.565e+06 2.94e+03 a 0 114 113 0 291 8.411 5.357 1 U 4.796e+05 1.87e+04 a 0 117 119 0 292 8.558 5.586 1 U 3.016e+05 2.08e+03 a 0 12 14 0 293 8.391 4.444 1 U 2.967e+05 2.11e+03 a 0 126 128 0 296 8.411 3.070 1 U 4.983e+05 2.04e+03 a 0 117 99 0 297 8.182 3.068 1 U 7.318e+05 1.87e+03 a 0 94 99 0 299 8.182 2.919 1 U 1.132e+06 1.99e+03 a 0 94 98 0 301 7.257 1.017 1 U 8.716e+05 2.16e+03 a 0 0 141 0 302 7.136 3.077 1 U 1.349e+06 2.25e+03 a 0 114 99 0 303 7.135 2.924 1 U 1.312e+06 2.09e+03 a 0 114 98 0 304 5.579 8.391 1 U 5.255e+05 1.70e+03 a 0 14 126 0 305 8.391 5.599 1 U 1.809e+05 5.08e+03 a 0 126 14 0 306 2.416 7.571 1 U 9.518e+04 2.30e+03 a 0 84 64 0 308 -0.249 7.135 1 U 1.126e+05 2.08e+03 a 0 76 114 0 309 4.181 3.747 1 U 8.633e+05 1.89e+03 a 0 46 49 0 311 3.748 4.181 1 U 1.183e+06 1.62e+03 a 0 49 46 0 313 3.750 3.747 1 U 9.007e+06 8.08e+03 a 0 49 49 0 314 5.580 5.580 1 U 1.123e+07 1.97e+03 a 0 14 14 0 315 5.580 5.357 1 U 2.663e+06 1.83e+03 a 0 14 119 0 316 3.748 7.136 1 U 1.962e+05 2.10e+03 a 0 49 114 0 317 3.749 7.260 1 U 2.624e+05 2.00e+03 a 0 49 0 0 318 3.748 7.337 1 U 3.464e+05 1.16e+03 a 0 49 57 0 319 7.337 3.748 1 U 1.672e+05 2.42e+03 a 0 57 49 0 320 3.749 7.603 1 U 9.577e+05 1.68e+03 a 0 49 58 0 321 7.603 3.748 1 U 5.381e+05 1.76e+03 a 0 58 49 0 323 6.275 6.281 1 U 1.283e+07 5.20e+05 a 0 68 68 0 324 3.750 6.275 1 U 1.844e+06 1.84e+03 a 0 49 68 0 325 6.275 3.749 1 U 1.533e+06 1.83e+03 a 0 68 49 0 326 3.075 3.751 1 U 4.778e+06 2.30e+03 a 0 48 49 0 327 3.751 3.074 1 U 5.216e+06 2.24e+03 a 0 49 48 0 328 2.914 3.743 1 U 2.328e+05 2.42e+03 a 0 0 49 0 329 3.744 2.914 1 U 3.981e+05 2.03e+03 a 0 49 0 0 330 4.045 4.044 1 U 2.095e+07 2.03e+04 a 0 70 70 0 331 0.040 7.135 1 U 6.850e+04 2.26e+03 a 0 77 114 0 332 0.040 7.337 1 U 5.650e+04 2.10e+03 a 0 77 57 0 333 -0.249 7.337 1 U 5.571e+04 2.05e+03 a 0 76 57 0 334 5.580 7.264 1 U 6.868e+04 2.56e+03 a 0 14 40 0 336 2.918 7.260 1 U 6.543e+05 3.14e+03 a 0 0 0 0 337 2.830 7.261 1 U 2.252e+05 3.62e+03 a 0 8 40 0 339 3.050 7.194 1 U 1.786e+05 2.33e+03 a 0 0 62 0 340 6.270 2.921 1 U 1.005e+05 2.22e+03 a 0 68 0 0 341 3.749 8.183 1 U 2.159e+05 2.17e+03 a 0 49 94 0 342 0.040 7.607 1 U 0.000e+00 0.00e+00 - 0 77 58 0 343 0.040 8.183 1 U 0.000e+00 0.00e+00 - 0 77 94 0 344 -0.249 8.183 1 U 0.000e+00 0.00e+00 - 0 76 94 0 345 -0.249 10.250 1 U 0.000e+00 0.00e+00 - 0 76 61 0 346 1.029 4.044 1 U 0.000e+00 0.00e+00 - 0 82 70 0 348 1.029 7.576 1 U 0.000e+00 0.00e+00 - 0 82 64 0 349 1.029 10.249 1 U 0.000e+00 0.00e+00 - 0 82 61 0 350 1.011 7.193 1 U 0.000e+00 0.00e+00 - 0 141 41 0 351 1.029 7.253 1 U 0.000e+00 0.00e+00 - 0 82 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 14 ppm . . . 4.76 . . c34319_6hvb 1 2 . . H 1 HN . . 14 ppm . . . 4.76 . . c34319_6hvb 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID c34319_6hvb _Conformer_stat_list.ID 1 _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $Original_constraints_and_structures _Conformer_stat_list.Conformer_submitted_total_num 10 save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_of_conformers _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_of_conformers _Conformer_family_coord_set.Entry_ID c34319_6hvb _Conformer_family_coord_set.ID 1 loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 1 . . . c34319_6hvb 1 stop_ loop_ _Conformer_family_software.Software_ID _Conformer_family_software.Software_label _Conformer_family_software.Method_ID _Conformer_family_software.Method_label _Conformer_family_software.Entry_ID _Conformer_family_software.Conformer_family_coord_set_ID . . . . c34319_6hvb 1 stop_ loop_ _Atom_site.Assembly_ID _Atom_site.Model_ID _Atom_site.Model_site_ID _Atom_site.ID _Atom_site.Assembly_atom_ID _Atom_site.Label_entity_assembly_ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Cartn_x_esd _Atom_site.Cartn_y_esd _Atom_site.Cartn_z_esd _Atom_site.Occupancy _Atom_site.Occupancy_esd _Atom_site.Uncertainty _Atom_site.Ordered_flag _Atom_site.Footnote_ID _Atom_site.PDBX_label_asym_ID _Atom_site.PDBX_label_seq_ID _Atom_site.PDBX_label_comp_ID _Atom_site.PDBX_label_atom_ID _Atom_site.PDBX_formal_charge _Atom_site.PDBX_label_entity_ID _Atom_site.PDB_record_ID _Atom_site.PDB_model_num _Atom_site.PDB_strand_ID _Atom_site.PDB_ins_code _Atom_site.PDB_residue_no _Atom_site.PDB_residue_name _Atom_site.PDB_atom_name _Atom_site.Auth_entity_assembly_ID _Atom_site.Auth_asym_ID _Atom_site.Auth_chain_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Auth_alt_ID _Atom_site.Auth_atom_name _Atom_site.Details _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID . 1 . 1 . 1 1 1 ASP C C -1.847 -5.674 -0.112 . . . 1.0 . . . . . . . . . . . . A . 4 ASP C . . . . . . . . . c34319_6hvb 1 . 1 . 2 . 1 1 1 ASP CA C -2.461 -6.936 0.567 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CA . . . . . . . . . c34319_6hvb 1 . 1 . 3 . 1 1 1 ASP CB C -3.789 -6.605 1.295 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CB . . . . . . . . . c34319_6hvb 1 . 1 . 4 . 1 1 1 ASP CG C -4.537 -7.823 1.840 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CG . . . . . . . . . c34319_6hvb 1 . 1 . 5 . 1 1 1 ASP H1 H -2.046 -8.235 2.123 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H1 . . . . . . . . . c34319_6hvb 1 . 1 . 6 . 1 1 1 ASP H2 H -0.647 -7.948 1.142 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H2 . . . . . . . . . c34319_6hvb 1 . 1 . 7 . 1 1 1 ASP H3 H -1.124 -6.841 2.185 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H3 . . . . . . . . . c34319_6hvb 1 . 1 . 8 . 1 1 1 ASP HA H -2.674 -7.698 -0.210 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HA . . . . . . . . . c34319_6hvb 1 . 1 . 9 . 1 1 1 ASP HB2 H -3.622 -5.894 2.126 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB2 . . . . . . . . . c34319_6hvb 1 . 1 . 10 . 1 1 1 ASP HB3 H -4.469 -6.072 0.604 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB3 . . . . . . . . . c34319_6hvb 1 . 1 . 11 . 1 1 1 ASP N N -1.535 -7.539 1.551 . . . 1.0 . . . . . . . . . . . . A . 4 ASP N . . . . . . . . . c34319_6hvb 1 . 1 . 12 . 1 1 1 ASP O O -1.314 -4.793 0.575 . . . 1.0 . . . . . . . . . . . . A . 4 ASP O . . . . . . . . . c34319_6hvb 1 . 1 . 13 . 1 1 1 ASP OD1 O -5.729 -8.000 1.523 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD1 . . . . . . . . . c34319_6hvb 1 . 1 . 14 . 1 1 1 ASP OD2 O -3.904 -8.617 2.574 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD2 . . . . . . . . . c34319_6hvb 1 . 1 . 15 . 1 1 2 CYS C C -2.493 -3.162 -2.092 . . . 1.0 . . . . . . . . . . . . A . 5 CYS C . . . . . . . . . c34319_6hvb 1 . 1 . 16 . 1 1 2 CYS CA C -1.480 -4.348 -2.176 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CA . . . . . . . . . c34319_6hvb 1 . 1 . 17 . 1 1 2 CYS CB C -1.101 -4.736 -3.615 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CB . . . . . . . . . c34319_6hvb 1 . 1 . 18 . 1 1 2 CYS H H -2.432 -6.313 -1.947 . . . 1.0 . . . . . . . . . . . . A . 5 CYS H . . . . . . . . . c34319_6hvb 1 . 1 . 19 . 1 1 2 CYS HA H -0.541 -4.028 -1.691 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HA . . . . . . . . . c34319_6hvb 1 . 1 . 20 . 1 1 2 CYS HB2 H -1.967 -5.139 -4.169 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 1 . 21 . 1 1 2 CYS HB3 H -0.766 -3.836 -4.161 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 1 . 22 . 1 1 2 CYS N N -1.948 -5.558 -1.453 . . . 1.0 . . . . . . . . . . . . A . 5 CYS N . . . . . . . . . c34319_6hvb 1 . 1 . 23 . 1 1 2 CYS O O -3.695 -3.305 -2.333 . . . 1.0 . . . . . . . . . . . . A . 5 CYS O . . . . . . . . . c34319_6hvb 1 . 1 . 24 . 1 1 2 CYS SG S 0.261 -5.930 -3.598 . . . 1.0 . . . . . . . . . . . . A . 5 CYS SG . . . . . . . . . c34319_6hvb 1 . 1 . 25 . 1 1 3 PHE C C -2.041 0.453 -1.110 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34319_6hvb 1 . 1 . 26 . 1 1 3 PHE CA C -2.808 -0.923 -1.047 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34319_6hvb 1 . 1 . 27 . 1 1 3 PHE CB C -3.145 -1.335 0.422 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34319_6hvb 1 . 1 . 28 . 1 1 3 PHE CD1 C -5.456 -0.411 0.965 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34319_6hvb 1 . 1 . 29 . 1 1 3 PHE CD2 C -3.543 0.558 2.077 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34319_6hvb 1 . 1 . 30 . 1 1 3 PHE CE1 C -6.293 0.488 1.623 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34319_6hvb 1 . 1 . 31 . 1 1 3 PHE CE2 C -4.380 1.456 2.735 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34319_6hvb 1 . 1 . 32 . 1 1 3 PHE CG C -4.076 -0.376 1.181 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34319_6hvb 1 . 1 . 33 . 1 1 3 PHE CZ C -5.754 1.421 2.506 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34319_6hvb 1 . 1 . 34 . 1 1 3 PHE H H -0.949 -1.988 -1.638 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34319_6hvb 1 . 1 . 35 . 1 1 3 PHE HA H -3.761 -0.857 -1.603 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34319_6hvb 1 . 1 . 36 . 1 1 3 PHE HB2 H -3.610 -2.341 0.426 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34319_6hvb 1 . 1 . 37 . 1 1 3 PHE HB3 H -2.205 -1.485 0.989 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34319_6hvb 1 . 1 . 38 . 1 1 3 PHE HD1 H -5.883 -1.137 0.285 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34319_6hvb 1 . 1 . 39 . 1 1 3 PHE HD2 H -2.478 0.588 2.258 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34319_6hvb 1 . 1 . 40 . 1 1 3 PHE HE1 H -7.360 0.458 1.452 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34319_6hvb 1 . 1 . 41 . 1 1 3 PHE HE2 H -3.968 2.175 3.427 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34319_6hvb 1 . 1 . 42 . 1 1 3 PHE HZ H -6.405 2.117 3.018 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34319_6hvb 1 . 1 . 43 . 1 1 3 PHE N N -1.983 -2.002 -1.654 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34319_6hvb 1 . 1 . 44 . 1 1 3 PHE O O -0.926 0.497 -0.570 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34319_6hvb 1 . 1 . 45 . 1 1 4 . C C -0.510 3.021 -2.227 . . . 1.0 . . . . . . . . . . . . A . 7 E9M C . . . . . . . . . c34319_6hvb 1 . 1 . 46 . 1 1 4 . CA C -1.891 2.946 -1.483 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CA . . . . . . . . . c34319_6hvb 1 . 1 . 47 . 1 1 4 . CB C -1.958 3.363 0.032 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CB . . . . . . . . . c34319_6hvb 1 . 1 . 48 . 1 1 4 . CD1 C -1.175 5.891 -0.323 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD1 . . . . . . . . . c34319_6hvb 1 . 1 . 49 . 1 1 4 . CD2 C -1.375 5.204 1.782 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD2 . . . . . . . . . c34319_6hvb 1 . 1 . 50 . 1 1 4 . CE2 C -0.933 6.551 1.759 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE2 . . . . . . . . . c34319_6hvb 1 . 1 . 51 . 1 1 4 . CE3 C -1.578 4.537 3.019 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE3 . . . . . . . . . c34319_6hvb 1 . 1 . 52 . 1 1 4 . CG C -1.532 4.776 0.474 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CG . . . . . . . . . c34319_6hvb 1 . 1 . 53 . 1 1 4 . CH2 C -0.898 6.569 4.178 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CH2 . . . . . . . . . c34319_6hvb 1 . 1 . 54 . 1 1 4 . CN2 C -3.886 1.579 -2.360 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CN2 . . . . . . . . . c34319_6hvb 1 . 1 . 55 . 1 1 4 . CZ2 C -0.696 7.241 2.971 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ2 . . . . . . . . . c34319_6hvb 1 . 1 . 56 . 1 1 4 . CZ3 C -1.330 5.236 4.201 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ3 . . . . . . . . . c34319_6hvb 1 . 1 . 57 . 1 1 4 . HA H -2.490 3.713 -2.007 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HA . . . . . . . . . c34319_6hvb 1 . 1 . 58 . 1 1 4 . HB2 H -2.980 3.180 0.395 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB2 . . . . . . . . . c34319_6hvb 1 . 1 . 59 . 1 1 4 . HB3 H -1.359 2.643 0.619 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB3 . . . . . . . . . c34319_6hvb 1 . 1 . 60 . 1 1 4 . HD1 H -1.177 5.892 -1.405 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HD1 . . . . . . . . . c34319_6hvb 1 . 1 . 61 . 1 1 4 . HE1 H -0.570 7.949 0.144 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE1 . . . . . . . . . c34319_6hvb 1 . 1 . 62 . 1 1 4 . HE3 H -1.910 3.509 3.046 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE3 . . . . . . . . . c34319_6hvb 1 . 1 . 63 . 1 1 4 . HH2 H -0.732 7.088 5.111 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HH2 . . . . . . . . . c34319_6hvb 1 . 1 . 64 . 1 1 4 . HN1 H -4.146 2.545 -2.833 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN1 . . . . . . . . . c34319_6hvb 1 . 1 . 65 . 1 1 4 . HN2 H -3.895 0.832 -3.177 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN2 . . . . . . . . . c34319_6hvb 1 . 1 . 66 . 1 1 4 . HN3 H -4.715 1.337 -1.665 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN3 . . . . . . . . . c34319_6hvb 1 . 1 . 67 . 1 1 4 . HZ2 H -0.376 8.274 2.962 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ2 . . . . . . . . . c34319_6hvb 1 . 1 . 68 . 1 1 4 . HZ3 H -1.484 4.742 5.150 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ3 . . . . . . . . . c34319_6hvb 1 . 1 . 69 . 1 1 4 . N N -2.575 1.606 -1.655 . . . 1.0 . . . . . . . . . . . . A . 7 E9M N . . . . . . . . . c34319_6hvb 1 . 1 . 70 . 1 1 4 . NE1 N -0.780 6.995 0.459 . . . 1.0 . . . . . . . . . . . . A . 7 E9M NE1 . . . . . . . . . c34319_6hvb 1 . 1 . 71 . 1 1 4 . O O -0.453 2.938 -3.456 . . . 1.0 . . . . . . . . . . . . A . 7 E9M O . . . . . . . . . c34319_6hvb 1 . 1 . 72 . 1 1 5 LYS C C 2.689 1.670 -1.562 . . . 1.0 . . . . . . . . . . . . A . 8 LYS C . . . . . . . . . c34319_6hvb 1 . 1 . 73 . 1 1 5 LYS CA C 1.981 3.014 -1.971 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CA . . . . . . . . . c34319_6hvb 1 . 1 . 74 . 1 1 5 LYS CB C 2.728 4.298 -1.498 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CB . . . . . . . . . c34319_6hvb 1 . 1 . 75 . 1 1 5 LYS CD C 3.463 5.900 0.379 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CD . . . . . . . . . c34319_6hvb 1 . 1 . 76 . 1 1 5 LYS CE C 3.850 6.126 1.854 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CE . . . . . . . . . c34319_6hvb 1 . 1 . 77 . 1 1 5 LYS CG C 2.943 4.488 0.030 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CG . . . . . . . . . c34319_6hvb 1 . 1 . 78 . 1 1 5 LYS H H 0.388 3.276 -0.479 . . . 1.0 . . . . . . . . . . . . A . 8 LYS H . . . . . . . . . c34319_6hvb 1 . 1 . 79 . 1 1 5 LYS HA H 1.996 3.021 -3.079 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HA . . . . . . . . . c34319_6hvb 1 . 1 . 80 . 1 1 5 LYS HB2 H 3.715 4.312 -1.993 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB2 . . . . . . . . . c34319_6hvb 1 . 1 . 81 . 1 1 5 LYS HB3 H 2.206 5.182 -1.916 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB3 . . . . . . . . . c34319_6hvb 1 . 1 . 82 . 1 1 5 LYS HD2 H 4.355 6.109 -0.245 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD2 . . . . . . . . . c34319_6hvb 1 . 1 . 83 . 1 1 5 LYS HD3 H 2.721 6.660 0.057 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD3 . . . . . . . . . c34319_6hvb 1 . 1 . 84 . 1 1 5 LYS HE2 H 4.645 5.406 2.153 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE2 . . . . . . . . . c34319_6hvb 1 . 1 . 85 . 1 1 5 LYS HE3 H 4.331 7.125 1.946 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE3 . . . . . . . . . c34319_6hvb 1 . 1 . 86 . 1 1 5 LYS HG2 H 1.993 4.305 0.570 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG2 . . . . . . . . . c34319_6hvb 1 . 1 . 87 . 1 1 5 LYS HG3 H 3.638 3.709 0.401 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG3 . . . . . . . . . c34319_6hvb 1 . 1 . 88 . 1 1 5 LYS HZ1 H 2.712 6.676 3.565 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ1 . . . . . . . . . c34319_6hvb 1 . 1 . 89 . 1 1 5 LYS HZ2 H 1.784 6.210 2.285 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ2 . . . . . . . . . c34319_6hvb 1 . 1 . 90 . 1 1 5 LYS HZ3 H 2.590 5.086 3.189 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ3 . . . . . . . . . c34319_6hvb 1 . 1 . 91 . 1 1 5 LYS N N 0.588 3.173 -1.476 . . . 1.0 . . . . . . . . . . . . A . 8 LYS N . . . . . . . . . c34319_6hvb 1 . 1 . 92 . 1 1 5 LYS NZ N 2.675 6.030 2.767 . . . 1.0 . . . . . . . . . . . . A . 8 LYS NZ . . . . . . . . . c34319_6hvb 1 . 1 . 93 . 1 1 5 LYS O O 3.921 1.597 -1.593 . . . 1.0 . . . . . . . . . . . . A . 8 LYS O . . . . . . . . . c34319_6hvb 1 . 1 . 94 . 1 1 6 TYR C C 2.045 -1.867 -1.394 . . . 1.0 . . . . . . . . . . . . A . 9 TYR C . . . . . . . . . c34319_6hvb 1 . 1 . 95 . 1 1 6 TYR CA C 2.491 -0.619 -0.573 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CA . . . . . . . . . c34319_6hvb 1 . 1 . 96 . 1 1 6 TYR CB C 1.939 -0.720 0.880 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CB . . . . . . . . . c34319_6hvb 1 . 1 . 97 . 1 1 6 TYR CD1 C 1.280 1.373 2.171 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD1 . . . . . . . . . c34319_6hvb 1 . 1 . 98 . 1 1 6 TYR CD2 C 3.557 0.590 2.366 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD2 . . . . . . . . . c34319_6hvb 1 . 1 . 99 . 1 1 6 TYR CE1 C 1.580 2.449 3.003 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE1 . . . . . . . . . c34319_6hvb 1 . 1 . 100 . 1 1 6 TYR CE2 C 3.854 1.667 3.200 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE2 . . . . . . . . . c34319_6hvb 1 . 1 . 101 . 1 1 6 TYR CG C 2.269 0.438 1.844 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CG . . . . . . . . . c34319_6hvb 1 . 1 . 102 . 1 1 6 TYR CZ C 2.864 2.596 3.515 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CZ . . . . . . . . . c34319_6hvb 1 . 1 . 103 . 1 1 6 TYR H H 0.934 0.827 -1.043 . . . 1.0 . . . . . . . . . . . . A . 9 TYR H . . . . . . . . . c34319_6hvb 1 . 1 . 104 . 1 1 6 TYR HA H 3.599 -0.583 -0.531 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HA . . . . . . . . . c34319_6hvb 1 . 1 . 105 . 1 1 6 TYR HB2 H 0.842 -0.870 0.837 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB2 . . . . . . . . . c34319_6hvb 1 . 1 . 106 . 1 1 6 TYR HB3 H 2.308 -1.658 1.323 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB3 . . . . . . . . . c34319_6hvb 1 . 1 . 107 . 1 1 6 TYR HD1 H 0.279 1.269 1.777 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD1 . . . . . . . . . c34319_6hvb 1 . 1 . 108 . 1 1 6 TYR HD2 H 4.334 -0.120 2.118 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD2 . . . . . . . . . c34319_6hvb 1 . 1 . 109 . 1 1 6 TYR HE1 H 0.813 3.159 3.264 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE1 . . . . . . . . . c34319_6hvb 1 . 1 . 110 . 1 1 6 TYR HE2 H 4.854 1.777 3.593 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE2 . . . . . . . . . c34319_6hvb 1 . 1 . 111 . 1 1 6 TYR HH H 3.886 3.402 4.898 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HH . . . . . . . . . c34319_6hvb 1 . 1 . 112 . 1 1 6 TYR N N 1.937 0.615 -1.187 . . . 1.0 . . . . . . . . . . . . A . 9 TYR N . . . . . . . . . c34319_6hvb 1 . 1 . 113 . 1 1 6 TYR O O 0.872 -1.979 -1.766 . . . 1.0 . . . . . . . . . . . . A . 9 TYR O . . . . . . . . . c34319_6hvb 1 . 1 . 114 . 1 1 6 TYR OH O 3.152 3.658 4.330 . . . 1.0 . . . . . . . . . . . . A . 9 TYR OH . . . . . . . . . c34319_6hvb 1 . 1 . 115 . 1 1 7 CYS C C 3.163 -5.374 -1.547 . . . 1.0 . . . . . . . . . . . . A . 10 CYS C . . . . . . . . . c34319_6hvb 1 . 1 . 116 . 1 1 7 CYS CA C 2.569 -4.129 -2.277 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CA . . . . . . . . . c34319_6hvb 1 . 1 . 117 . 1 1 7 CYS CB C 2.825 -4.058 -3.799 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CB . . . . . . . . . c34319_6hvb 1 . 1 . 118 . 1 1 7 CYS H H 3.891 -2.661 -1.270 . . . 1.0 . . . . . . . . . . . . A . 10 CYS H . . . . . . . . . c34319_6hvb 1 . 1 . 119 . 1 1 7 CYS HA H 1.480 -4.257 -2.195 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HA . . . . . . . . . c34319_6hvb 1 . 1 . 120 . 1 1 7 CYS HB2 H 2.557 -3.060 -4.198 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 1 . 121 . 1 1 7 CYS HB3 H 3.894 -4.208 -4.039 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 1 . 122 . 1 1 7 CYS N N 2.950 -2.837 -1.634 . . . 1.0 . . . . . . . . . . . . A . 10 CYS N . . . . . . . . . c34319_6hvb 1 . 1 . 123 . 1 1 7 CYS O O 4.136 -5.986 -1.997 . . . 1.0 . . . . . . . . . . . . A . 10 CYS O . . . . . . . . . c34319_6hvb 1 . 1 . 124 . 1 1 7 CYS SG S 1.812 -5.266 -4.697 . . . 1.0 . . . . . . . . . . . . A . 10 CYS SG . . . . . . . . . c34319_6hvb 1 . 1 . 125 . 1 1 8 VAL C C 1.507 -7.408 1.036 . . . 1.0 . . . . . . . . . . . . A . 11 VAL C . . . . . . . . . c34319_6hvb 1 . 1 . 126 . 1 1 8 VAL CA C 2.824 -7.017 0.308 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CA . . . . . . . . . c34319_6hvb 1 . 1 . 127 . 1 1 8 VAL CB C 4.128 -6.950 1.180 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CB . . . . . . . . . c34319_6hvb 1 . 1 . 128 . 1 1 8 VAL CG1 C 4.131 -5.905 2.321 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG1 . . . . . . . . . c34319_6hvb 1 . 1 . 129 . 1 1 8 VAL CG2 C 4.514 -8.327 1.764 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG2 . . . . . . . . . c34319_6hvb 1 . 1 . 130 . 1 1 8 VAL H H 1.752 -5.165 -0.115 . . . 1.0 . . . . . . . . . . . . A . 11 VAL H . . . . . . . . . c34319_6hvb 1 . 1 . 131 . 1 1 8 VAL HA H 2.983 -7.815 -0.446 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HA . . . . . . . . . c34319_6hvb 1 . 1 . 132 . 1 1 8 VAL HB H 4.948 -6.666 0.492 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HB . . . . . . . . . c34319_6hvb 1 . 1 . 133 . 1 1 8 VAL HG11 H 5.108 -5.850 2.834 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG11 . . . . . . . . . c34319_6hvb 1 . 1 . 134 . 1 1 8 VAL HG12 H 3.909 -4.891 1.940 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG12 . . . . . . . . . c34319_6hvb 1 . 1 . 135 . 1 1 8 VAL HG13 H 3.367 -6.134 3.087 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG13 . . . . . . . . . c34319_6hvb 1 . 1 . 136 . 1 1 8 VAL HG21 H 5.482 -8.298 2.297 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG21 . . . . . . . . . c34319_6hvb 1 . 1 . 137 . 1 1 8 VAL HG22 H 3.754 -8.692 2.481 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG22 . . . . . . . . . c34319_6hvb 1 . 1 . 138 . 1 1 8 VAL HG23 H 4.606 -9.094 0.973 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG23 . . . . . . . . . c34319_6hvb 1 . 1 . 139 . 1 1 8 VAL N N 2.534 -5.752 -0.421 . . . 1.0 . . . . . . . . . . . . A . 11 VAL N . . . . . . . . . c34319_6hvb 1 . 1 . 140 . 1 1 8 VAL O O 0.798 -8.330 0.565 . . . 1.0 . . . . . . . . . . . . A . 11 VAL O . . . . . . . . . c34319_6hvb 1 . 1 . 141 . 1 1 8 VAL OXT O 1.122 -6.774 2.046 . . . 1.0 . . . . . . . . . . . . A . 11 VAL OXT . . . . . . . . . c34319_6hvb 1 . 2 . 142 . 1 1 1 ASP C C -1.846 -5.674 -0.112 . . . 1.0 . . . . . . . . . . . . A . 4 ASP C . . . . . . . . . c34319_6hvb 1 . 2 . 143 . 1 1 1 ASP CA C -2.460 -6.935 0.568 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CA . . . . . . . . . c34319_6hvb 1 . 2 . 144 . 1 1 1 ASP CB C -3.788 -6.605 1.295 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CB . . . . . . . . . c34319_6hvb 1 . 2 . 145 . 1 1 1 ASP CG C -4.536 -7.824 1.841 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CG . . . . . . . . . c34319_6hvb 1 . 2 . 146 . 1 1 1 ASP H1 H -2.045 -8.235 2.122 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H1 . . . . . . . . . c34319_6hvb 1 . 2 . 147 . 1 1 1 ASP H2 H -0.646 -7.948 1.142 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H2 . . . . . . . . . c34319_6hvb 1 . 2 . 148 . 1 1 1 ASP H3 H -1.123 -6.841 2.185 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H3 . . . . . . . . . c34319_6hvb 1 . 2 . 149 . 1 1 1 ASP HA H -2.673 -7.699 -0.209 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HA . . . . . . . . . c34319_6hvb 1 . 2 . 150 . 1 1 1 ASP HB2 H -3.620 -5.895 2.127 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB2 . . . . . . . . . c34319_6hvb 1 . 2 . 151 . 1 1 1 ASP HB3 H -4.468 -6.072 0.604 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB3 . . . . . . . . . c34319_6hvb 1 . 2 . 152 . 1 1 1 ASP N N -1.534 -7.538 1.552 . . . 1.0 . . . . . . . . . . . . A . 4 ASP N . . . . . . . . . c34319_6hvb 1 . 2 . 153 . 1 1 1 ASP O O -1.313 -4.794 0.574 . . . 1.0 . . . . . . . . . . . . A . 4 ASP O . . . . . . . . . c34319_6hvb 1 . 2 . 154 . 1 1 1 ASP OD1 O -5.727 -8.001 1.524 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD1 . . . . . . . . . c34319_6hvb 1 . 2 . 155 . 1 1 1 ASP OD2 O -3.903 -8.617 2.574 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD2 . . . . . . . . . c34319_6hvb 1 . 2 . 156 . 1 1 2 CYS C C -2.493 -3.162 -2.092 . . . 1.0 . . . . . . . . . . . . A . 5 CYS C . . . . . . . . . c34319_6hvb 1 . 2 . 157 . 1 1 2 CYS CA C -1.479 -4.348 -2.175 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CA . . . . . . . . . c34319_6hvb 1 . 2 . 158 . 1 1 2 CYS CB C -1.101 -4.736 -3.615 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CB . . . . . . . . . c34319_6hvb 1 . 2 . 159 . 1 1 2 CYS H H -2.432 -6.313 -1.946 . . . 1.0 . . . . . . . . . . . . A . 5 CYS H . . . . . . . . . c34319_6hvb 1 . 2 . 160 . 1 1 2 CYS HA H -0.541 -4.028 -1.691 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HA . . . . . . . . . c34319_6hvb 1 . 2 . 161 . 1 1 2 CYS HB2 H -1.967 -5.140 -4.168 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 2 . 162 . 1 1 2 CYS HB3 H -0.766 -3.835 -4.162 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 2 . 163 . 1 1 2 CYS N N -1.948 -5.557 -1.452 . . . 1.0 . . . . . . . . . . . . A . 5 CYS N . . . . . . . . . c34319_6hvb 1 . 2 . 164 . 1 1 2 CYS O O -3.695 -3.305 -2.333 . . . 1.0 . . . . . . . . . . . . A . 5 CYS O . . . . . . . . . c34319_6hvb 1 . 2 . 165 . 1 1 2 CYS SG S 0.261 -5.930 -3.597 . . . 1.0 . . . . . . . . . . . . A . 5 CYS SG . . . . . . . . . c34319_6hvb 1 . 2 . 166 . 1 1 3 PHE C C -2.040 0.453 -1.110 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34319_6hvb 1 . 2 . 167 . 1 1 3 PHE CA C -2.808 -0.923 -1.047 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34319_6hvb 1 . 2 . 168 . 1 1 3 PHE CB C -3.145 -1.335 0.422 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34319_6hvb 1 . 2 . 169 . 1 1 3 PHE CD1 C -5.457 -0.411 0.965 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34319_6hvb 1 . 2 . 170 . 1 1 3 PHE CD2 C -3.543 0.557 2.077 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34319_6hvb 1 . 2 . 171 . 1 1 3 PHE CE1 C -6.293 0.487 1.623 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34319_6hvb 1 . 2 . 172 . 1 1 3 PHE CE2 C -4.381 1.455 2.734 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34319_6hvb 1 . 2 . 173 . 1 1 3 PHE CG C -4.076 -0.376 1.181 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34319_6hvb 1 . 2 . 174 . 1 1 3 PHE CZ C -5.754 1.422 2.505 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34319_6hvb 1 . 2 . 175 . 1 1 3 PHE H H -0.950 -1.988 -1.638 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34319_6hvb 1 . 2 . 176 . 1 1 3 PHE HA H -3.761 -0.857 -1.604 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34319_6hvb 1 . 2 . 177 . 1 1 3 PHE HB2 H -3.610 -2.341 0.426 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34319_6hvb 1 . 2 . 178 . 1 1 3 PHE HB3 H -2.206 -1.485 0.989 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34319_6hvb 1 . 2 . 179 . 1 1 3 PHE HD1 H -5.883 -1.138 0.285 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34319_6hvb 1 . 2 . 180 . 1 1 3 PHE HD2 H -2.478 0.589 2.258 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34319_6hvb 1 . 2 . 181 . 1 1 3 PHE HE1 H -7.359 0.457 1.453 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34319_6hvb 1 . 2 . 182 . 1 1 3 PHE HE2 H -3.969 2.175 3.427 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34319_6hvb 1 . 2 . 183 . 1 1 3 PHE HZ H -6.404 2.117 3.018 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34319_6hvb 1 . 2 . 184 . 1 1 3 PHE N N -1.983 -2.001 -1.654 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34319_6hvb 1 . 2 . 185 . 1 1 3 PHE O O -0.927 0.496 -0.570 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34319_6hvb 1 . 2 . 186 . 1 1 4 . C C -0.509 3.021 -2.228 . . . 1.0 . . . . . . . . . . . . A . 7 E9M C . . . . . . . . . c34319_6hvb 1 . 2 . 187 . 1 1 4 . CA C -1.890 2.946 -1.483 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CA . . . . . . . . . c34319_6hvb 1 . 2 . 188 . 1 1 4 . CB C -1.958 3.363 0.031 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CB . . . . . . . . . c34319_6hvb 1 . 2 . 189 . 1 1 4 . CD1 C -1.175 5.891 -0.325 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD1 . . . . . . . . . c34319_6hvb 1 . 2 . 190 . 1 1 4 . CD2 C -1.376 5.204 1.782 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD2 . . . . . . . . . c34319_6hvb 1 . 2 . 191 . 1 1 4 . CE2 C -0.934 6.551 1.759 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE2 . . . . . . . . . c34319_6hvb 1 . 2 . 192 . 1 1 4 . CE3 C -1.579 4.538 3.018 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE3 . . . . . . . . . c34319_6hvb 1 . 2 . 193 . 1 1 4 . CG C -1.533 4.776 0.473 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CG . . . . . . . . . c34319_6hvb 1 . 2 . 194 . 1 1 4 . CH2 C -0.899 6.569 4.177 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CH2 . . . . . . . . . c34319_6hvb 1 . 2 . 195 . 1 1 4 . CN2 C -3.887 1.579 -2.360 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CN2 . . . . . . . . . c34319_6hvb 1 . 2 . 196 . 1 1 4 . CZ2 C -0.697 7.242 2.970 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ2 . . . . . . . . . c34319_6hvb 1 . 2 . 197 . 1 1 4 . CZ3 C -1.331 5.237 4.201 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ3 . . . . . . . . . c34319_6hvb 1 . 2 . 198 . 1 1 4 . HA H -2.490 3.713 -2.007 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HA . . . . . . . . . c34319_6hvb 1 . 2 . 199 . 1 1 4 . HB2 H -2.980 3.179 0.395 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB2 . . . . . . . . . c34319_6hvb 1 . 2 . 200 . 1 1 4 . HB3 H -1.360 2.644 0.619 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB3 . . . . . . . . . c34319_6hvb 1 . 2 . 201 . 1 1 4 . HD1 H -1.177 5.891 -1.405 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HD1 . . . . . . . . . c34319_6hvb 1 . 2 . 202 . 1 1 4 . HE1 H -0.570 7.949 0.143 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE1 . . . . . . . . . c34319_6hvb 1 . 2 . 203 . 1 1 4 . HE3 H -1.910 3.509 3.046 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE3 . . . . . . . . . c34319_6hvb 1 . 2 . 204 . 1 1 4 . HH2 H -0.732 7.088 5.112 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HH2 . . . . . . . . . c34319_6hvb 1 . 2 . 205 . 1 1 4 . HN1 H -3.895 0.831 -3.177 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN1 . . . . . . . . . c34319_6hvb 1 . 2 . 206 . 1 1 4 . HN2 H -4.714 1.337 -1.666 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN2 . . . . . . . . . c34319_6hvb 1 . 2 . 207 . 1 1 4 . HN3 H -4.146 2.544 -2.834 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN3 . . . . . . . . . c34319_6hvb 1 . 2 . 208 . 1 1 4 . HZ2 H -0.377 8.274 2.961 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ2 . . . . . . . . . c34319_6hvb 1 . 2 . 209 . 1 1 4 . HZ3 H -1.485 4.743 5.150 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ3 . . . . . . . . . c34319_6hvb 1 . 2 . 210 . 1 1 4 . N N -2.576 1.606 -1.654 . . . 1.0 . . . . . . . . . . . . A . 7 E9M N . . . . . . . . . c34319_6hvb 1 . 2 . 211 . 1 1 4 . NE1 N -0.781 6.995 0.458 . . . 1.0 . . . . . . . . . . . . A . 7 E9M NE1 . . . . . . . . . c34319_6hvb 1 . 2 . 212 . 1 1 4 . O O -0.453 2.938 -3.456 . . . 1.0 . . . . . . . . . . . . A . 7 E9M O . . . . . . . . . c34319_6hvb 1 . 2 . 213 . 1 1 5 LYS C C 2.690 1.670 -1.562 . . . 1.0 . . . . . . . . . . . . A . 8 LYS C . . . . . . . . . c34319_6hvb 1 . 2 . 214 . 1 1 5 LYS CA C 1.981 3.014 -1.970 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CA . . . . . . . . . c34319_6hvb 1 . 2 . 215 . 1 1 5 LYS CB C 2.728 4.298 -1.498 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CB . . . . . . . . . c34319_6hvb 1 . 2 . 216 . 1 1 5 LYS CD C 3.463 5.900 0.379 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CD . . . . . . . . . c34319_6hvb 1 . 2 . 217 . 1 1 5 LYS CE C 3.849 6.125 1.855 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CE . . . . . . . . . c34319_6hvb 1 . 2 . 218 . 1 1 5 LYS CG C 2.942 4.487 0.030 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CG . . . . . . . . . c34319_6hvb 1 . 2 . 219 . 1 1 5 LYS H H 0.388 3.276 -0.478 . . . 1.0 . . . . . . . . . . . . A . 8 LYS H . . . . . . . . . c34319_6hvb 1 . 2 . 220 . 1 1 5 LYS HA H 1.996 3.021 -3.079 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HA . . . . . . . . . c34319_6hvb 1 . 2 . 221 . 1 1 5 LYS HB2 H 3.715 4.312 -1.992 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB2 . . . . . . . . . c34319_6hvb 1 . 2 . 222 . 1 1 5 LYS HB3 H 2.206 5.182 -1.916 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB3 . . . . . . . . . c34319_6hvb 1 . 2 . 223 . 1 1 5 LYS HD2 H 4.355 6.109 -0.244 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD2 . . . . . . . . . c34319_6hvb 1 . 2 . 224 . 1 1 5 LYS HD3 H 2.721 6.660 0.058 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD3 . . . . . . . . . c34319_6hvb 1 . 2 . 225 . 1 1 5 LYS HE2 H 4.645 5.406 2.154 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE2 . . . . . . . . . c34319_6hvb 1 . 2 . 226 . 1 1 5 LYS HE3 H 4.331 7.124 1.948 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE3 . . . . . . . . . c34319_6hvb 1 . 2 . 227 . 1 1 5 LYS HG2 H 1.993 4.305 0.570 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG2 . . . . . . . . . c34319_6hvb 1 . 2 . 228 . 1 1 5 LYS HG3 H 3.637 3.708 0.402 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG3 . . . . . . . . . c34319_6hvb 1 . 2 . 229 . 1 1 5 LYS HZ1 H 2.711 6.675 3.566 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ1 . . . . . . . . . c34319_6hvb 1 . 2 . 230 . 1 1 5 LYS HZ2 H 1.783 6.210 2.285 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ2 . . . . . . . . . c34319_6hvb 1 . 2 . 231 . 1 1 5 LYS HZ3 H 2.588 5.085 3.190 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ3 . . . . . . . . . c34319_6hvb 1 . 2 . 232 . 1 1 5 LYS N N 0.587 3.173 -1.476 . . . 1.0 . . . . . . . . . . . . A . 8 LYS N . . . . . . . . . c34319_6hvb 1 . 2 . 233 . 1 1 5 LYS NZ N 2.675 6.029 2.768 . . . 1.0 . . . . . . . . . . . . A . 8 LYS NZ . . . . . . . . . c34319_6hvb 1 . 2 . 234 . 1 1 5 LYS O O 3.921 1.596 -1.592 . . . 1.0 . . . . . . . . . . . . A . 8 LYS O . . . . . . . . . c34319_6hvb 1 . 2 . 235 . 1 1 6 TYR C C 2.045 -1.867 -1.394 . . . 1.0 . . . . . . . . . . . . A . 9 TYR C . . . . . . . . . c34319_6hvb 1 . 2 . 236 . 1 1 6 TYR CA C 2.491 -0.619 -0.573 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CA . . . . . . . . . c34319_6hvb 1 . 2 . 237 . 1 1 6 TYR CB C 1.939 -0.721 0.880 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CB . . . . . . . . . c34319_6hvb 1 . 2 . 238 . 1 1 6 TYR CD1 C 1.280 1.373 2.171 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD1 . . . . . . . . . c34319_6hvb 1 . 2 . 239 . 1 1 6 TYR CD2 C 3.557 0.590 2.367 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD2 . . . . . . . . . c34319_6hvb 1 . 2 . 240 . 1 1 6 TYR CE1 C 1.578 2.448 3.003 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE1 . . . . . . . . . c34319_6hvb 1 . 2 . 241 . 1 1 6 TYR CE2 C 3.852 1.667 3.201 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE2 . . . . . . . . . c34319_6hvb 1 . 2 . 242 . 1 1 6 TYR CG C 2.268 0.438 1.844 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CG . . . . . . . . . c34319_6hvb 1 . 2 . 243 . 1 1 6 TYR CZ C 2.863 2.596 3.516 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CZ . . . . . . . . . c34319_6hvb 1 . 2 . 244 . 1 1 6 TYR H H 0.933 0.827 -1.043 . . . 1.0 . . . . . . . . . . . . A . 9 TYR H . . . . . . . . . c34319_6hvb 1 . 2 . 245 . 1 1 6 TYR HA H 3.599 -0.583 -0.530 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HA . . . . . . . . . c34319_6hvb 1 . 2 . 246 . 1 1 6 TYR HB2 H 0.841 -0.870 0.838 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB2 . . . . . . . . . c34319_6hvb 1 . 2 . 247 . 1 1 6 TYR HB3 H 2.307 -1.659 1.324 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB3 . . . . . . . . . c34319_6hvb 1 . 2 . 248 . 1 1 6 TYR HD1 H 0.278 1.267 1.777 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD1 . . . . . . . . . c34319_6hvb 1 . 2 . 249 . 1 1 6 TYR HD2 H 4.332 -0.120 2.118 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD2 . . . . . . . . . c34319_6hvb 1 . 2 . 250 . 1 1 6 TYR HE1 H 0.812 3.158 3.265 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE1 . . . . . . . . . c34319_6hvb 1 . 2 . 251 . 1 1 6 TYR HE2 H 4.852 1.777 3.594 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE2 . . . . . . . . . c34319_6hvb 1 . 2 . 252 . 1 1 6 TYR HH H 3.884 3.402 4.900 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HH . . . . . . . . . c34319_6hvb 1 . 2 . 253 . 1 1 6 TYR N N 1.937 0.615 -1.187 . . . 1.0 . . . . . . . . . . . . A . 9 TYR N . . . . . . . . . c34319_6hvb 1 . 2 . 254 . 1 1 6 TYR O O 0.872 -1.979 -1.767 . . . 1.0 . . . . . . . . . . . . A . 9 TYR O . . . . . . . . . c34319_6hvb 1 . 2 . 255 . 1 1 6 TYR OH O 3.149 3.657 4.332 . . . 1.0 . . . . . . . . . . . . A . 9 TYR OH . . . . . . . . . c34319_6hvb 1 . 2 . 256 . 1 1 7 CYS C C 3.163 -5.374 -1.548 . . . 1.0 . . . . . . . . . . . . A . 10 CYS C . . . . . . . . . c34319_6hvb 1 . 2 . 257 . 1 1 7 CYS CA C 2.569 -4.130 -2.277 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CA . . . . . . . . . c34319_6hvb 1 . 2 . 258 . 1 1 7 CYS CB C 2.825 -4.058 -3.799 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CB . . . . . . . . . c34319_6hvb 1 . 2 . 259 . 1 1 7 CYS H H 3.891 -2.661 -1.270 . . . 1.0 . . . . . . . . . . . . A . 10 CYS H . . . . . . . . . c34319_6hvb 1 . 2 . 260 . 1 1 7 CYS HA H 1.480 -4.257 -2.194 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HA . . . . . . . . . c34319_6hvb 1 . 2 . 261 . 1 1 7 CYS HB2 H 2.557 -3.061 -4.197 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 2 . 262 . 1 1 7 CYS HB3 H 3.894 -4.208 -4.040 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 2 . 263 . 1 1 7 CYS N N 2.950 -2.838 -1.634 . . . 1.0 . . . . . . . . . . . . A . 10 CYS N . . . . . . . . . c34319_6hvb 1 . 2 . 264 . 1 1 7 CYS O O 4.137 -5.986 -1.996 . . . 1.0 . . . . . . . . . . . . A . 10 CYS O . . . . . . . . . c34319_6hvb 1 . 2 . 265 . 1 1 7 CYS SG S 1.812 -5.266 -4.696 . . . 1.0 . . . . . . . . . . . . A . 10 CYS SG . . . . . . . . . c34319_6hvb 1 . 2 . 266 . 1 1 8 VAL C C 1.509 -7.409 1.036 . . . 1.0 . . . . . . . . . . . . A . 11 VAL C . . . . . . . . . c34319_6hvb 1 . 2 . 267 . 1 1 8 VAL CA C 2.825 -7.016 0.308 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CA . . . . . . . . . c34319_6hvb 1 . 2 . 268 . 1 1 8 VAL CB C 4.130 -6.950 1.181 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CB . . . . . . . . . c34319_6hvb 1 . 2 . 269 . 1 1 8 VAL CG1 C 4.132 -5.903 2.320 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG1 . . . . . . . . . c34319_6hvb 1 . 2 . 270 . 1 1 8 VAL CG2 C 4.516 -8.326 1.764 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG2 . . . . . . . . . c34319_6hvb 1 . 2 . 271 . 1 1 8 VAL H H 1.752 -5.164 -0.115 . . . 1.0 . . . . . . . . . . . . A . 11 VAL H . . . . . . . . . c34319_6hvb 1 . 2 . 272 . 1 1 8 VAL HA H 2.984 -7.815 -0.445 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HA . . . . . . . . . c34319_6hvb 1 . 2 . 273 . 1 1 8 VAL HB H 4.950 -6.666 0.492 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HB . . . . . . . . . c34319_6hvb 1 . 2 . 274 . 1 1 8 VAL HG11 H 3.368 -6.132 3.086 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG11 . . . . . . . . . c34319_6hvb 1 . 2 . 275 . 1 1 8 VAL HG12 H 5.110 -5.849 2.834 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG12 . . . . . . . . . c34319_6hvb 1 . 2 . 276 . 1 1 8 VAL HG13 H 3.908 -4.891 1.939 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG13 . . . . . . . . . c34319_6hvb 1 . 2 . 277 . 1 1 8 VAL HG21 H 5.484 -8.296 2.296 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG21 . . . . . . . . . c34319_6hvb 1 . 2 . 278 . 1 1 8 VAL HG22 H 3.756 -8.691 2.481 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG22 . . . . . . . . . c34319_6hvb 1 . 2 . 279 . 1 1 8 VAL HG23 H 4.607 -9.093 0.972 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG23 . . . . . . . . . c34319_6hvb 1 . 2 . 280 . 1 1 8 VAL N N 2.534 -5.753 -0.421 . . . 1.0 . . . . . . . . . . . . A . 11 VAL N . . . . . . . . . c34319_6hvb 1 . 2 . 281 . 1 1 8 VAL O O 1.123 -6.774 2.047 . . . 1.0 . . . . . . . . . . . . A . 11 VAL O . . . . . . . . . c34319_6hvb 1 . 2 . 282 . 1 1 8 VAL OXT O 0.799 -8.329 0.565 . . . 1.0 . . . . . . . . . . . . A . 11 VAL OXT . . . . . . . . . c34319_6hvb 1 . 3 . 283 . 1 1 1 ASP C C -1.514 -6.076 -0.358 . . . 1.0 . . . . . . . . . . . . A . 4 ASP C . . . . . . . . . c34319_6hvb 1 . 3 . 284 . 1 1 1 ASP CA C -2.067 -7.439 0.170 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CA . . . . . . . . . c34319_6hvb 1 . 3 . 285 . 1 1 1 ASP CB C -3.378 -7.268 0.981 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CB . . . . . . . . . c34319_6hvb 1 . 3 . 286 . 1 1 1 ASP CG C -4.074 -8.581 1.348 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CG . . . . . . . . . c34319_6hvb 1 . 3 . 287 . 1 1 1 ASP H1 H -0.207 -8.473 0.549 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H1 . . . . . . . . . c34319_6hvb 1 . 3 . 288 . 1 1 1 ASP H2 H -0.679 -7.555 1.750 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H2 . . . . . . . . . c34319_6hvb 1 . 3 . 289 . 1 1 1 ASP H3 H -1.571 -8.947 1.503 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H3 . . . . . . . . . c34319_6hvb 1 . 3 . 290 . 1 1 1 ASP HA H -2.283 -8.087 -0.703 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HA . . . . . . . . . c34319_6hvb 1 . 3 . 291 . 1 1 1 ASP HB2 H -3.201 -6.693 1.910 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB2 . . . . . . . . . c34319_6hvb 1 . 3 . 292 . 1 1 1 ASP HB3 H -4.096 -6.659 0.403 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB3 . . . . . . . . . c34319_6hvb 1 . 3 . 293 . 1 1 1 ASP N N -1.096 -8.159 1.030 . . . 1.0 . . . . . . . . . . . . A . 4 ASP N . . . . . . . . . c34319_6hvb 1 . 3 . 294 . 1 1 1 ASP O O -0.716 -5.412 0.314 . . . 1.0 . . . . . . . . . . . . A . 4 ASP O . . . . . . . . . c34319_6hvb 1 . 3 . 295 . 1 1 1 ASP OD1 O -3.401 -9.453 1.943 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD1 . . . . . . . . . c34319_6hvb 1 . 3 . 296 . 1 1 1 ASP OD2 O -5.266 -8.749 1.025 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD2 . . . . . . . . . c34319_6hvb 1 . 3 . 297 . 1 1 2 CYS C C -2.548 -3.214 -2.004 . . . 1.0 . . . . . . . . . . . . A . 5 CYS C . . . . . . . . . c34319_6hvb 1 . 3 . 298 . 1 1 2 CYS CA C -1.510 -4.367 -2.166 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CA . . . . . . . . . c34319_6hvb 1 . 3 . 299 . 1 1 2 CYS CB C -1.133 -4.638 -3.632 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CB . . . . . . . . . c34319_6hvb 1 . 3 . 300 . 1 1 2 CYS H H -2.631 -6.246 -2.041 . . . 1.0 . . . . . . . . . . . . A . 5 CYS H . . . . . . . . . c34319_6hvb 1 . 3 . 301 . 1 1 2 CYS HA H -0.577 -4.048 -1.670 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HA . . . . . . . . . c34319_6hvb 1 . 3 . 302 . 1 1 2 CYS HB2 H -1.993 -5.020 -4.211 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 3 . 303 . 1 1 2 CYS HB3 H -0.820 -3.694 -4.113 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 3 . 304 . 1 1 2 CYS N N -1.951 -5.650 -1.561 . . . 1.0 . . . . . . . . . . . . A . 5 CYS N . . . . . . . . . c34319_6hvb 1 . 3 . 305 . 1 1 2 CYS O O -3.754 -3.379 -2.212 . . . 1.0 . . . . . . . . . . . . A . 5 CYS O . . . . . . . . . c34319_6hvb 1 . 3 . 306 . 1 1 2 CYS SG S 0.251 -5.802 -3.702 . . . 1.0 . . . . . . . . . . . . A . 5 CYS SG . . . . . . . . . c34319_6hvb 1 . 3 . 307 . 1 1 3 PHE C C -2.062 0.457 -1.178 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34319_6hvb 1 . 3 . 308 . 1 1 3 PHE CA C -2.873 -0.895 -1.128 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34319_6hvb 1 . 3 . 309 . 1 1 3 PHE CB C -3.434 -1.175 0.304 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34319_6hvb 1 . 3 . 310 . 1 1 3 PHE CD1 C -2.157 -0.173 2.284 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34319_6hvb 1 . 3 . 311 . 1 1 3 PHE CD2 C -1.795 -2.500 1.749 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34319_6hvb 1 . 3 . 312 . 1 1 3 PHE CE1 C -1.235 -0.269 3.324 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34319_6hvb 1 . 3 . 313 . 1 1 3 PHE CE2 C -0.868 -2.594 2.783 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34319_6hvb 1 . 3 . 314 . 1 1 3 PHE CG C -2.439 -1.287 1.484 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34319_6hvb 1 . 3 . 315 . 1 1 3 PHE CZ C -0.589 -1.479 3.571 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34319_6hvb 1 . 3 . 316 . 1 1 3 PHE H H -1.026 -2.031 -1.461 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34319_6hvb 1 . 3 . 317 . 1 1 3 PHE HA H -3.740 -0.818 -1.811 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34319_6hvb 1 . 3 . 318 . 1 1 3 PHE HB2 H -4.166 -0.383 0.525 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34319_6hvb 1 . 3 . 319 . 1 1 3 PHE HB3 H -4.055 -2.090 0.271 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34319_6hvb 1 . 3 . 320 . 1 1 3 PHE HD1 H -2.643 0.772 2.091 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34319_6hvb 1 . 3 . 321 . 1 1 3 PHE HD2 H -2.004 -3.369 1.143 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34319_6hvb 1 . 3 . 322 . 1 1 3 PHE HE1 H -1.013 0.594 3.934 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34319_6hvb 1 . 3 . 323 . 1 1 3 PHE HE2 H -0.365 -3.533 2.970 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34319_6hvb 1 . 3 . 324 . 1 1 3 PHE HZ H 0.134 -1.551 4.371 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34319_6hvb 1 . 3 . 325 . 1 1 3 PHE N N -2.048 -2.036 -1.599 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34319_6hvb 1 . 3 . 326 . 1 1 3 PHE O O -0.913 0.443 -0.715 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34319_6hvb 1 . 3 . 327 . 1 1 4 . C C -0.477 3.010 -2.225 . . . 1.0 . . . . . . . . . . . . A . 7 E9M C . . . . . . . . . c34319_6hvb 1 . 3 . 328 . 1 1 4 . CA C -1.835 2.958 -1.428 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CA . . . . . . . . . c34319_6hvb 1 . 3 . 329 . 1 1 4 . CB C -1.827 3.288 0.110 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CB . . . . . . . . . c34319_6hvb 1 . 3 . 330 . 1 1 4 . CD1 C -1.046 5.828 -0.119 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD1 . . . . . . . . . c34319_6hvb 1 . 3 . 331 . 1 1 4 . CD2 C -1.036 4.968 1.932 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD2 . . . . . . . . . c34319_6hvb 1 . 3 . 332 . 1 1 4 . CE2 C -0.578 6.309 1.976 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE2 . . . . . . . . . c34319_6hvb 1 . 3 . 333 . 1 1 4 . CE3 C -1.133 4.203 3.125 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE3 . . . . . . . . . c34319_6hvb 1 . 3 . 334 . 1 1 4 . CG C -1.331 4.653 0.617 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CG . . . . . . . . . c34319_6hvb 1 . 3 . 335 . 1 1 4 . CH2 C -0.305 6.124 4.372 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CH2 . . . . . . . . . c34319_6hvb 1 . 3 . 336 . 1 1 4 . CN2 C -3.936 1.711 -2.253 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CN2 . . . . . . . . . c34319_6hvb 1 . 3 . 337 . 1 1 4 . CZ2 C -0.210 6.893 3.210 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ2 . . . . . . . . . c34319_6hvb 1 . 3 . 338 . 1 1 4 . CZ3 C -0.761 4.800 4.330 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ3 . . . . . . . . . c34319_6hvb 1 . 3 . 339 . 1 1 4 . HA H -2.419 3.774 -1.891 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HA . . . . . . . . . c34319_6hvb 1 . 3 . 340 . 1 1 4 . HB2 H -2.840 3.129 0.510 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB2 . . . . . . . . . c34319_6hvb 1 . 3 . 341 . 1 1 4 . HB3 H -1.232 2.513 0.627 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB3 . . . . . . . . . c34319_6hvb 1 . 3 . 342 . 1 1 4 . HD1 H -1.159 5.915 -1.191 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HD1 . . . . . . . . . c34319_6hvb 1 . 3 . 343 . 1 1 4 . HE1 H -0.433 7.853 0.464 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE1 . . . . . . . . . c34319_6hvb 1 . 3 . 344 . 1 1 4 . HE3 H -1.486 3.182 3.104 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE3 . . . . . . . . . c34319_6hvb 1 . 3 . 345 . 1 1 4 . HH2 H -0.028 6.559 5.323 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HH2 . . . . . . . . . c34319_6hvb 1 . 3 . 346 . 1 1 4 . HN1 H -4.725 1.375 -1.553 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN1 . . . . . . . . . c34319_6hvb 1 . 3 . 347 . 1 1 4 . HN2 H -4.222 2.728 -2.580 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN2 . . . . . . . . . c34319_6hvb 1 . 3 . 348 . 1 1 4 . HN3 H -3.987 1.075 -3.158 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN3 . . . . . . . . . c34319_6hvb 1 . 3 . 349 . 1 1 4 . HZ2 H 0.132 7.916 3.254 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ2 . . . . . . . . . c34319_6hvb 1 . 3 . 350 . 1 1 4 . HZ3 H -0.827 4.232 5.247 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ3 . . . . . . . . . c34319_6hvb 1 . 3 . 351 . 1 1 4 . N N -2.585 1.656 -1.626 . . . 1.0 . . . . . . . . . . . . A . 7 E9M N . . . . . . . . . c34319_6hvb 1 . 3 . 352 . 1 1 4 . NE1 N -0.565 6.864 0.707 . . . 1.0 . . . . . . . . . . . . A . 7 E9M NE1 . . . . . . . . . c34319_6hvb 1 . 3 . 353 . 1 1 4 . O O -0.460 2.874 -3.450 . . . 1.0 . . . . . . . . . . . . A . 7 E9M O . . . . . . . . . c34319_6hvb 1 . 3 . 354 . 1 1 5 LYS C C 2.666 1.559 -1.710 . . . 1.0 . . . . . . . . . . . . A . 8 LYS C . . . . . . . . . c34319_6hvb 1 . 3 . 355 . 1 1 5 LYS CA C 2.022 2.958 -2.046 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CA . . . . . . . . . c34319_6hvb 1 . 3 . 356 . 1 1 5 LYS CB C 2.878 4.153 -1.522 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CB . . . . . . . . . c34319_6hvb 1 . 3 . 357 . 1 1 5 LYS CD C 3.978 5.413 0.497 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CD . . . . . . . . . c34319_6hvb 1 . 3 . 358 . 1 1 5 LYS CE C 3.202 6.743 0.540 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CE . . . . . . . . . c34319_6hvb 1 . 3 . 359 . 1 1 5 LYS CG C 3.123 4.224 0.013 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CG . . . . . . . . . c34319_6hvb 1 . 3 . 360 . 1 1 5 LYS H H 0.485 3.341 -0.523 . . . 1.0 . . . . . . . . . . . . A . 8 LYS H . . . . . . . . . c34319_6hvb 1 . 3 . 361 . 1 1 5 LYS HA H 2.018 3.021 -3.153 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HA . . . . . . . . . c34319_6hvb 1 . 3 . 362 . 1 1 5 LYS HB2 H 3.857 4.109 -2.030 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB2 . . . . . . . . . c34319_6hvb 1 . 3 . 363 . 1 1 5 LYS HB3 H 2.428 5.099 -1.880 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB3 . . . . . . . . . c34319_6hvb 1 . 3 . 364 . 1 1 5 LYS HD2 H 4.347 5.165 1.513 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD2 . . . . . . . . . c34319_6hvb 1 . 3 . 365 . 1 1 5 LYS HD3 H 4.889 5.492 -0.130 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD3 . . . . . . . . . c34319_6hvb 1 . 3 . 366 . 1 1 5 LYS HE2 H 2.818 7.002 -0.472 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE2 . . . . . . . . . c34319_6hvb 1 . 3 . 367 . 1 1 5 LYS HE3 H 2.291 6.628 1.169 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE3 . . . . . . . . . c34319_6hvb 1 . 3 . 368 . 1 1 5 LYS HG2 H 2.161 4.210 0.562 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG2 . . . . . . . . . c34319_6hvb 1 . 3 . 369 . 1 1 5 LYS HG3 H 3.622 3.287 0.328 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG3 . . . . . . . . . c34319_6hvb 1 . 3 . 370 . 1 1 5 LYS HZ1 H 3.624 8.739 1.127 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ1 . . . . . . . . . c34319_6hvb 1 . 3 . 371 . 1 1 5 LYS HZ2 H 4.423 7.612 2.020 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ2 . . . . . . . . . c34319_6hvb 1 . 3 . 372 . 1 1 5 LYS HZ3 H 4.927 7.954 0.499 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ3 . . . . . . . . . c34319_6hvb 1 . 3 . 373 . 1 1 5 LYS N N 0.649 3.195 -1.522 . . . 1.0 . . . . . . . . . . . . A . 8 LYS N . . . . . . . . . c34319_6hvb 1 . 3 . 374 . 1 1 5 LYS NZ N 4.082 7.819 1.071 . . . 1.0 . . . . . . . . . . . . A . 8 LYS NZ . . . . . . . . . c34319_6hvb 1 . 3 . 375 . 1 1 5 LYS O O 3.844 1.356 -2.014 . . . 1.0 . . . . . . . . . . . . A . 8 LYS O . . . . . . . . . c34319_6hvb 1 . 3 . 376 . 1 1 6 TYR C C 2.017 -1.870 -1.197 . . . 1.0 . . . . . . . . . . . . A . 9 TYR C . . . . . . . . . c34319_6hvb 1 . 3 . 377 . 1 1 6 TYR CA C 2.523 -0.598 -0.454 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CA . . . . . . . . . c34319_6hvb 1 . 3 . 378 . 1 1 6 TYR CB C 2.072 -0.630 1.033 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CB . . . . . . . . . c34319_6hvb 1 . 3 . 379 . 1 1 6 TYR CD1 C 1.775 1.567 2.294 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD1 . . . . . . . . . c34319_6hvb 1 . 3 . 380 . 1 1 6 TYR CD2 C 3.927 0.475 2.394 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD2 . . . . . . . . . c34319_6hvb 1 . 3 . 381 . 1 1 6 TYR CE1 C 2.270 2.610 3.075 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE1 . . . . . . . . . c34319_6hvb 1 . 3 . 382 . 1 1 6 TYR CE2 C 4.420 1.520 3.173 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE2 . . . . . . . . . c34319_6hvb 1 . 3 . 383 . 1 1 6 TYR CG C 2.603 0.494 1.944 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CG . . . . . . . . . c34319_6hvb 1 . 3 . 384 . 1 1 6 TYR CZ C 3.591 2.588 3.509 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CZ . . . . . . . . . c34319_6hvb 1 . 3 . 385 . 1 1 6 TYR H H 0.951 0.856 -0.883 . . . 1.0 . . . . . . . . . . . . A . 9 TYR H . . . . . . . . . c34319_6hvb 1 . 3 . 386 . 1 1 6 TYR HA H 3.632 -0.568 -0.480 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HA . . . . . . . . . c34319_6hvb 1 . 3 . 387 . 1 1 6 TYR HB2 H 0.964 -0.663 1.072 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB2 . . . . . . . . . c34319_6hvb 1 . 3 . 388 . 1 1 6 TYR HB3 H 2.370 -1.600 1.466 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB3 . . . . . . . . . c34319_6hvb 1 . 3 . 389 . 1 1 6 TYR HD1 H 0.751 1.601 1.948 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD1 . . . . . . . . . c34319_6hvb 1 . 3 . 390 . 1 1 6 TYR HD2 H 4.581 -0.345 2.130 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD2 . . . . . . . . . c34319_6hvb 1 . 3 . 391 . 1 1 6 TYR HE1 H 1.639 3.443 3.337 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE1 . . . . . . . . . c34319_6hvb 1 . 3 . 392 . 1 1 6 TYR HE2 H 5.447 1.499 3.506 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE2 . . . . . . . . . c34319_6hvb 1 . 3 . 393 . 1 1 6 TYR HH H 4.936 3.384 4.601 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HH . . . . . . . . . c34319_6hvb 1 . 3 . 394 . 1 1 6 TYR N N 1.942 0.622 -1.069 . . . 1.0 . . . . . . . . . . . . A . 9 TYR N . . . . . . . . . c34319_6hvb 1 . 3 . 395 . 1 1 6 TYR O O 0.810 -2.038 -1.394 . . . 1.0 . . . . . . . . . . . . A . 9 TYR O . . . . . . . . . c34319_6hvb 1 . 3 . 396 . 1 1 6 TYR OH O 4.077 3.630 4.253 . . . 1.0 . . . . . . . . . . . . A . 9 TYR OH . . . . . . . . . c34319_6hvb 1 . 3 . 397 . 1 1 7 CYS C C 3.276 -5.291 -1.726 . . . 1.0 . . . . . . . . . . . . A . 10 CYS C . . . . . . . . . c34319_6hvb 1 . 3 . 398 . 1 1 7 CYS CA C 2.550 -4.035 -2.295 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CA . . . . . . . . . c34319_6hvb 1 . 3 . 399 . 1 1 7 CYS CB C 2.707 -3.813 -3.818 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CB . . . . . . . . . c34319_6hvb 1 . 3 . 400 . 1 1 7 CYS H H 3.897 -2.556 -1.336 . . . 1.0 . . . . . . . . . . . . A . 10 CYS H . . . . . . . . . c34319_6hvb 1 . 3 . 401 . 1 1 7 CYS HA H 1.476 -4.226 -2.144 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HA . . . . . . . . . c34319_6hvb 1 . 3 . 402 . 1 1 7 CYS HB2 H 2.325 -2.816 -4.112 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 3 . 403 . 1 1 7 CYS HB3 H 3.770 -3.835 -4.125 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 3 . 404 . 1 1 7 CYS N N 2.929 -2.781 -1.584 . . . 1.0 . . . . . . . . . . . . A . 10 CYS N . . . . . . . . . c34319_6hvb 1 . 3 . 405 . 1 1 7 CYS O O 4.309 -5.728 -2.245 . . . 1.0 . . . . . . . . . . . . A . 10 CYS O . . . . . . . . . c34319_6hvb 1 . 3 . 406 . 1 1 7 CYS SG S 1.767 -5.032 -4.772 . . . 1.0 . . . . . . . . . . . . A . 10 CYS SG . . . . . . . . . c34319_6hvb 1 . 3 . 407 . 1 1 8 VAL C C 1.927 -7.819 0.588 . . . 1.0 . . . . . . . . . . . . A . 11 VAL C . . . . . . . . . c34319_6hvb 1 . 3 . 408 . 1 1 8 VAL CA C 3.170 -7.169 -0.081 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CA . . . . . . . . . c34319_6hvb 1 . 3 . 409 . 1 1 8 VAL CB C 4.471 -7.036 0.792 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CB . . . . . . . . . c34319_6hvb 1 . 3 . 410 . 1 1 8 VAL CG1 C 4.365 -6.128 2.041 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG1 . . . . . . . . . c34319_6hvb 1 . 3 . 411 . 1 1 8 VAL CG2 C 5.038 -8.407 1.216 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG2 . . . . . . . . . c34319_6hvb 1 . 3 . 412 . 1 1 8 VAL H H 1.856 -5.437 -0.293 . . . 1.0 . . . . . . . . . . . . A . 11 VAL H . . . . . . . . . c34319_6hvb 1 . 3 . 413 . 1 1 8 VAL HA H 3.422 -7.845 -0.922 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HA . . . . . . . . . c34319_6hvb 1 . 3 . 414 . 1 1 8 VAL HB H 5.237 -6.575 0.137 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HB . . . . . . . . . c34319_6hvb 1 . 3 . 415 . 1 1 8 VAL HG11 H 5.337 -6.006 2.552 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG11 . . . . . . . . . c34319_6hvb 1 . 3 . 416 . 1 1 8 VAL HG12 H 4.007 -5.117 1.777 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG12 . . . . . . . . . c34319_6hvb 1 . 3 . 417 . 1 1 8 VAL HG13 H 3.652 -6.536 2.783 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG13 . . . . . . . . . c34319_6hvb 1 . 3 . 418 . 1 1 8 VAL HG21 H 6.005 -8.313 1.744 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG21 . . . . . . . . . c34319_6hvb 1 . 3 . 419 . 1 1 8 VAL HG22 H 4.344 -8.943 1.891 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG22 . . . . . . . . . c34319_6hvb 1 . 3 . 420 . 1 1 8 VAL HG23 H 5.212 -9.065 0.343 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG23 . . . . . . . . . c34319_6hvb 1 . 3 . 421 . 1 1 8 VAL N N 2.709 -5.875 -0.655 . . . 1.0 . . . . . . . . . . . . A . 11 VAL N . . . . . . . . . c34319_6hvb 1 . 3 . 422 . 1 1 8 VAL O O 1.276 -8.685 -0.046 . . . 1.0 . . . . . . . . . . . . A . 11 VAL O . . . . . . . . . c34319_6hvb 1 . 3 . 423 . 1 1 8 VAL OXT O 1.532 -7.439 1.716 . . . 1.0 . . . . . . . . . . . . A . 11 VAL OXT . . . . . . . . . c34319_6hvb 1 . 4 . 424 . 1 1 1 ASP C C -1.489 -6.059 -0.309 . . . 1.0 . . . . . . . . . . . . A . 4 ASP C . . . . . . . . . c34319_6hvb 1 . 4 . 425 . 1 1 1 ASP CA C -2.032 -7.418 0.240 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CA . . . . . . . . . c34319_6hvb 1 . 4 . 426 . 1 1 1 ASP CB C -3.343 -7.245 1.049 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CB . . . . . . . . . c34319_6hvb 1 . 4 . 427 . 1 1 1 ASP CG C -4.029 -8.557 1.436 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CG . . . . . . . . . c34319_6hvb 1 . 4 . 428 . 1 1 1 ASP H1 H -1.528 -8.900 1.597 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H1 . . . . . . . . . c34319_6hvb 1 . 4 . 429 . 1 1 1 ASP H2 H -0.168 -8.439 0.631 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H2 . . . . . . . . . c34319_6hvb 1 . 4 . 430 . 1 1 1 ASP H3 H -0.640 -7.500 1.818 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H3 . . . . . . . . . c34319_6hvb 1 . 4 . 431 . 1 1 1 ASP HA H -2.243 -8.080 -0.624 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HA . . . . . . . . . c34319_6hvb 1 . 4 . 432 . 1 1 1 ASP HB2 H -3.172 -6.655 1.968 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB2 . . . . . . . . . c34319_6hvb 1 . 4 . 433 . 1 1 1 ASP HB3 H -4.068 -6.651 0.461 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB3 . . . . . . . . . c34319_6hvb 1 . 4 . 434 . 1 1 1 ASP N N -1.057 -8.118 1.109 . . . 1.0 . . . . . . . . . . . . A . 4 ASP N . . . . . . . . . c34319_6hvb 1 . 4 . 435 . 1 1 1 ASP O O -0.691 -5.382 0.349 . . . 1.0 . . . . . . . . . . . . A . 4 ASP O . . . . . . . . . c34319_6hvb 1 . 4 . 436 . 1 1 1 ASP OD1 O -3.348 -9.414 2.045 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD1 . . . . . . . . . c34319_6hvb 1 . 4 . 437 . 1 1 1 ASP OD2 O -5.219 -8.743 1.117 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD2 . . . . . . . . . c34319_6hvb 1 . 4 . 438 . 1 1 2 CYS C C -2.552 -3.222 -1.974 . . . 1.0 . . . . . . . . . . . . A . 5 CYS C . . . . . . . . . c34319_6hvb 1 . 4 . 439 . 1 1 2 CYS CA C -1.510 -4.372 -2.138 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CA . . . . . . . . . c34319_6hvb 1 . 4 . 440 . 1 1 2 CYS CB C -1.150 -4.656 -3.607 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CB . . . . . . . . . c34319_6hvb 1 . 4 . 441 . 1 1 2 CYS H H -2.616 -6.256 -1.982 . . . 1.0 . . . . . . . . . . . . A . 5 CYS H . . . . . . . . . c34319_6hvb 1 . 4 . 442 . 1 1 2 CYS HA H -0.572 -4.041 -1.656 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HA . . . . . . . . . c34319_6hvb 1 . 4 . 443 . 1 1 2 CYS HB2 H -2.018 -5.042 -4.171 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 4 . 444 . 1 1 2 CYS HB3 H -0.843 -3.716 -4.099 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 4 . 445 . 1 1 2 CYS N N -1.936 -5.650 -1.515 . . . 1.0 . . . . . . . . . . . . A . 5 CYS N . . . . . . . . . c34319_6hvb 1 . 4 . 446 . 1 1 2 CYS O O -3.760 -3.398 -2.163 . . . 1.0 . . . . . . . . . . . . A . 5 CYS O . . . . . . . . . c34319_6hvb 1 . 4 . 447 . 1 1 2 CYS SG S 0.231 -5.823 -3.685 . . . 1.0 . . . . . . . . . . . . A . 5 CYS SG . . . . . . . . . c34319_6hvb 1 . 4 . 448 . 1 1 3 PHE C C -2.066 0.459 -1.192 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34319_6hvb 1 . 4 . 449 . 1 1 3 PHE CA C -2.880 -0.893 -1.127 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34319_6hvb 1 . 4 . 450 . 1 1 3 PHE CB C -3.438 -1.158 0.307 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34319_6hvb 1 . 4 . 451 . 1 1 3 PHE CD1 C -4.029 -3.352 1.487 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34319_6hvb 1 . 4 . 452 . 1 1 3 PHE CD2 C -5.522 -2.537 -0.226 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34319_6hvb 1 . 4 . 453 . 1 1 3 PHE CE1 C -4.844 -4.469 1.665 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34319_6hvb 1 . 4 . 454 . 1 1 3 PHE CE2 C -6.333 -3.655 -0.052 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34319_6hvb 1 . 4 . 455 . 1 1 3 PHE CG C -4.359 -2.381 0.535 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34319_6hvb 1 . 4 . 456 . 1 1 3 PHE CZ C -5.994 -4.620 0.893 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34319_6hvb 1 . 4 . 457 . 1 1 3 PHE H H -1.030 -2.018 -1.486 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34319_6hvb 1 . 4 . 458 . 1 1 3 PHE HA H -3.747 -0.822 -1.809 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34319_6hvb 1 . 4 . 459 . 1 1 3 PHE HB2 H -2.572 -1.231 0.982 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34319_6hvb 1 . 4 . 460 . 1 1 3 PHE HB3 H -3.959 -0.247 0.659 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34319_6hvb 1 . 4 . 461 . 1 1 3 PHE HD1 H -3.133 -3.250 2.081 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34319_6hvb 1 . 4 . 462 . 1 1 3 PHE HD2 H -5.793 -1.795 -0.962 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34319_6hvb 1 . 4 . 463 . 1 1 3 PHE HE1 H -4.581 -5.222 2.394 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34319_6hvb 1 . 4 . 464 . 1 1 3 PHE HE2 H -7.223 -3.773 -0.656 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34319_6hvb 1 . 4 . 465 . 1 1 3 PHE HZ H -6.621 -5.491 1.024 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34319_6hvb 1 . 4 . 466 . 1 1 3 PHE N N -2.054 -2.037 -1.591 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34319_6hvb 1 . 4 . 467 . 1 1 3 PHE O O -0.919 0.447 -0.728 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34319_6hvb 1 . 4 . 468 . 1 1 4 . C C -0.465 2.992 -2.240 . . . 1.0 . . . . . . . . . . . . A . 7 E9M C . . . . . . . . . c34319_6hvb 1 . 4 . 469 . 1 1 4 . CA C -1.837 2.956 -1.464 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CA . . . . . . . . . c34319_6hvb 1 . 4 . 470 . 1 1 4 . CB C -1.858 3.307 0.070 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CB . . . . . . . . . c34319_6hvb 1 . 4 . 471 . 1 1 4 . CD1 C -1.032 5.832 -0.166 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD1 . . . . . . . . . c34319_6hvb 1 . 4 . 472 . 1 1 4 . CD2 C -0.939 4.947 1.873 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD2 . . . . . . . . . c34319_6hvb 1 . 4 . 473 . 1 1 4 . CE2 C -0.420 6.266 1.903 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE2 . . . . . . . . . c34319_6hvb 1 . 4 . 474 . 1 1 4 . CE3 C -0.998 4.173 3.062 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE3 . . . . . . . . . c34319_6hvb 1 . 4 . 475 . 1 1 4 . CG C -1.319 4.659 0.574 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CG . . . . . . . . . c34319_6hvb 1 . 4 . 476 . 1 1 4 . CH2 C -0.015 6.041 4.277 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CH2 . . . . . . . . . c34319_6hvb 1 . 4 . 477 . 1 1 4 . CN2 C -3.937 1.703 -2.282 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CN2 . . . . . . . . . c34319_6hvb 1 . 4 . 478 . 1 1 4 . CZ2 C 0.047 6.818 3.118 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ2 . . . . . . . . . c34319_6hvb 1 . 4 . 479 . 1 1 4 . CZ3 C -0.533 4.740 4.250 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ3 . . . . . . . . . c34319_6hvb 1 . 4 . 480 . 1 1 4 . HA H -2.410 3.767 -1.949 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HA . . . . . . . . . c34319_6hvb 1 . 4 . 481 . 1 1 4 . HB2 H -2.885 3.188 0.446 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB2 . . . . . . . . . c34319_6hvb 1 . 4 . 482 . 1 1 4 . HB3 H -1.303 2.517 0.608 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB3 . . . . . . . . . c34319_6hvb 1 . 4 . 483 . 1 1 4 . HD1 H -1.192 5.934 -1.230 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HD1 . . . . . . . . . c34319_6hvb 1 . 4 . 484 . 1 1 4 . HE1 H -0.218 7.798 0.381 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE1 . . . . . . . . . c34319_6hvb 1 . 4 . 485 . 1 1 4 . HE3 H -1.397 3.167 3.052 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE3 . . . . . . . . . c34319_6hvb 1 . 4 . 486 . 1 1 4 . HH2 H 0.331 6.454 5.214 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HH2 . . . . . . . . . c34319_6hvb 1 . 4 . 487 . 1 1 4 . HN1 H -4.222 2.717 -2.620 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN1 . . . . . . . . . c34319_6hvb 1 . 4 . 488 . 1 1 4 . HN2 H -3.989 1.058 -3.181 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN2 . . . . . . . . . c34319_6hvb 1 . 4 . 489 . 1 1 4 . HN3 H -4.728 1.376 -1.581 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN3 . . . . . . . . . c34319_6hvb 1 . 4 . 490 . 1 1 4 . HZ2 H 0.434 7.826 3.149 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ2 . . . . . . . . . c34319_6hvb 1 . 4 . 491 . 1 1 4 . HZ3 H -0.575 4.165 5.164 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ3 . . . . . . . . . c34319_6hvb 1 . 4 . 492 . 1 1 4 . N N -2.589 1.653 -1.653 . . . 1.0 . . . . . . . . . . . . A . 7 E9M N . . . . . . . . . c34319_6hvb 1 . 4 . 493 . 1 1 4 . NE1 N -0.459 6.835 0.642 . . . 1.0 . . . . . . . . . . . . A . 7 E9M NE1 . . . . . . . . . c34319_6hvb 1 . 4 . 494 . 1 1 4 . O O -0.423 2.826 -3.460 . . . 1.0 . . . . . . . . . . . . A . 7 E9M O . . . . . . . . . c34319_6hvb 1 . 4 . 495 . 1 1 5 LYS C C 2.695 1.603 -1.622 . . . 1.0 . . . . . . . . . . . . A . 8 LYS C . . . . . . . . . c34319_6hvb 1 . 4 . 496 . 1 1 5 LYS CA C 2.033 2.980 -2.008 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CA . . . . . . . . . c34319_6hvb 1 . 4 . 497 . 1 1 5 LYS CB C 2.845 4.210 -1.500 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CB . . . . . . . . . c34319_6hvb 1 . 4 . 498 . 1 1 5 LYS CD C 3.780 5.638 0.443 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CD . . . . . . . . . c34319_6hvb 1 . 4 . 499 . 1 1 5 LYS CE C 3.922 5.747 1.973 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CE . . . . . . . . . c34319_6hvb 1 . 4 . 500 . 1 1 5 LYS CG C 3.024 4.360 0.037 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CG . . . . . . . . . c34319_6hvb 1 . 4 . 501 . 1 1 5 LYS H H 0.457 3.387 -0.530 . . . 1.0 . . . . . . . . . . . . A . 8 LYS H . . . . . . . . . c34319_6hvb 1 . 4 . 502 . 1 1 5 LYS HA H 2.049 3.011 -3.116 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HA . . . . . . . . . c34319_6hvb 1 . 4 . 503 . 1 1 5 LYS HB2 H 3.844 4.169 -1.969 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB2 . . . . . . . . . c34319_6hvb 1 . 4 . 504 . 1 1 5 LYS HB3 H 2.390 5.133 -1.912 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB3 . . . . . . . . . c34319_6hvb 1 . 4 . 505 . 1 1 5 LYS HD2 H 4.775 5.644 -0.045 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD2 . . . . . . . . . c34319_6hvb 1 . 4 . 506 . 1 1 5 LYS HD3 H 3.239 6.519 0.040 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD3 . . . . . . . . . c34319_6hvb 1 . 4 . 507 . 1 1 5 LYS HE2 H 2.919 5.707 2.457 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE2 . . . . . . . . . c34319_6hvb 1 . 4 . 508 . 1 1 5 LYS HE3 H 4.460 4.857 2.369 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE3 . . . . . . . . . c34319_6hvb 1 . 4 . 509 . 1 1 5 LYS HG2 H 2.031 4.354 0.529 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG2 . . . . . . . . . c34319_6hvb 1 . 4 . 510 . 1 1 5 LYS HG3 H 3.546 3.465 0.430 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG3 . . . . . . . . . c34319_6hvb 1 . 4 . 511 . 1 1 5 LYS HZ1 H 5.576 7.049 1.915 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ1 . . . . . . . . . c34319_6hvb 1 . 4 . 512 . 1 1 5 LYS HZ2 H 4.144 7.841 1.997 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ2 . . . . . . . . . c34319_6hvb 1 . 4 . 513 . 1 1 5 LYS HZ3 H 4.763 7.126 3.343 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ3 . . . . . . . . . c34319_6hvb 1 . 4 . 514 . 1 1 5 LYS N N 0.644 3.196 -1.519 . . . 1.0 . . . . . . . . . . . . A . 8 LYS N . . . . . . . . . c34319_6hvb 1 . 4 . 515 . 1 1 5 LYS NZ N 4.635 7.002 2.330 . . . 1.0 . . . . . . . . . . . . A . 8 LYS NZ . . . . . . . . . c34319_6hvb 1 . 4 . 516 . 1 1 5 LYS O O 3.902 1.442 -1.820 . . . 1.0 . . . . . . . . . . . . A . 8 LYS O . . . . . . . . . c34319_6hvb 1 . 4 . 517 . 1 1 6 TYR C C 2.010 -1.860 -1.269 . . . 1.0 . . . . . . . . . . . . A . 9 TYR C . . . . . . . . . c34319_6hvb 1 . 4 . 518 . 1 1 6 TYR CA C 2.502 -0.614 -0.475 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CA . . . . . . . . . c34319_6hvb 1 . 4 . 519 . 1 1 6 TYR CB C 2.004 -0.691 0.996 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CB . . . . . . . . . c34319_6hvb 1 . 4 . 520 . 1 1 6 TYR CD1 C 1.826 1.516 2.258 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD1 . . . . . . . . . c34319_6hvb 1 . 4 . 521 . 1 1 6 TYR CD2 C 3.831 0.198 2.540 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD2 . . . . . . . . . c34319_6hvb 1 . 4 . 522 . 1 1 6 TYR CE1 C 2.351 2.491 3.104 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE1 . . . . . . . . . c34319_6hvb 1 . 4 . 523 . 1 1 6 TYR CE2 C 4.352 1.174 3.388 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE2 . . . . . . . . . c34319_6hvb 1 . 4 . 524 . 1 1 6 TYR CG C 2.566 0.366 1.966 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CG . . . . . . . . . c34319_6hvb 1 . 4 . 525 . 1 1 6 TYR CZ C 3.612 2.321 3.665 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CZ . . . . . . . . . c34319_6hvb 1 . 4 . 526 . 1 1 6 TYR H H 0.944 0.851 -0.925 . . . 1.0 . . . . . . . . . . . . A . 9 TYR H . . . . . . . . . c34319_6hvb 1 . 4 . 527 . 1 1 6 TYR HA H 3.611 -0.592 -0.469 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HA . . . . . . . . . c34319_6hvb 1 . 4 . 528 . 1 1 6 TYR HB2 H 0.896 -0.670 1.008 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB2 . . . . . . . . . c34319_6hvb 1 . 4 . 529 . 1 1 6 TYR HB3 H 2.240 -1.693 1.392 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB3 . . . . . . . . . c34319_6hvb 1 . 4 . 530 . 1 1 6 TYR HD1 H 0.848 1.661 1.821 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD1 . . . . . . . . . c34319_6hvb 1 . 4 . 531 . 1 1 6 TYR HD2 H 4.416 -0.685 2.322 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD2 . . . . . . . . . c34319_6hvb 1 . 4 . 532 . 1 1 6 TYR HE1 H 1.787 3.383 3.323 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE1 . . . . . . . . . c34319_6hvb 1 . 4 . 533 . 1 1 6 TYR HE2 H 5.333 1.036 3.817 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE2 . . . . . . . . . c34319_6hvb 1 . 4 . 534 . 1 1 6 TYR HH H 4.872 2.921 4.961 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HH . . . . . . . . . c34319_6hvb 1 . 4 . 535 . 1 1 6 TYR N N 1.945 0.628 -1.069 . . . 1.0 . . . . . . . . . . . . A . 9 TYR N . . . . . . . . . c34319_6hvb 1 . 4 . 536 . 1 1 6 TYR O O 0.813 -1.997 -1.544 . . . 1.0 . . . . . . . . . . . . A . 9 TYR O . . . . . . . . . c34319_6hvb 1 . 4 . 537 . 1 1 6 TYR OH O 4.129 3.293 4.479 . . . 1.0 . . . . . . . . . . . . A . 9 TYR OH . . . . . . . . . c34319_6hvb 1 . 4 . 538 . 1 1 7 CYS C C 3.278 -5.300 -1.739 . . . 1.0 . . . . . . . . . . . . A . 10 CYS C . . . . . . . . . c34319_6hvb 1 . 4 . 539 . 1 1 7 CYS CA C 2.545 -4.050 -2.314 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CA . . . . . . . . . c34319_6hvb 1 . 4 . 540 . 1 1 7 CYS CB C 2.692 -3.840 -3.839 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CB . . . . . . . . . c34319_6hvb 1 . 4 . 541 . 1 1 7 CYS H H 3.878 -2.596 -1.300 . . . 1.0 . . . . . . . . . . . . A . 10 CYS H . . . . . . . . . c34319_6hvb 1 . 4 . 542 . 1 1 7 CYS HA H 1.474 -4.243 -2.153 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HA . . . . . . . . . c34319_6hvb 1 . 4 . 543 . 1 1 7 CYS HB2 H 2.313 -2.844 -4.138 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 4 . 544 . 1 1 7 CYS HB3 H 3.753 -3.871 -4.154 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 4 . 545 . 1 1 7 CYS N N 2.921 -2.791 -1.609 . . . 1.0 . . . . . . . . . . . . A . 10 CYS N . . . . . . . . . c34319_6hvb 1 . 4 . 546 . 1 1 7 CYS O O 4.303 -5.745 -2.265 . . . 1.0 . . . . . . . . . . . . A . 10 CYS O . . . . . . . . . c34319_6hvb 1 . 4 . 547 . 1 1 7 CYS SG S 1.737 -5.062 -4.776 . . . 1.0 . . . . . . . . . . . . A . 10 CYS SG . . . . . . . . . c34319_6hvb 1 . 4 . 548 . 1 1 8 VAL C C 1.963 -7.790 0.636 . . . 1.0 . . . . . . . . . . . . A . 11 VAL C . . . . . . . . . c34319_6hvb 1 . 4 . 549 . 1 1 8 VAL CA C 3.197 -7.151 -0.063 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CA . . . . . . . . . c34319_6hvb 1 . 4 . 550 . 1 1 8 VAL CB C 4.510 -7.004 0.789 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CB . . . . . . . . . c34319_6hvb 1 . 4 . 551 . 1 1 8 VAL CG1 C 4.421 -6.077 2.025 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG1 . . . . . . . . . c34319_6hvb 1 . 4 . 552 . 1 1 8 VAL CG2 C 5.084 -8.368 1.226 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG2 . . . . . . . . . c34319_6hvb 1 . 4 . 553 . 1 1 8 VAL H H 1.877 -5.425 -0.285 . . . 1.0 . . . . . . . . . . . . A . 11 VAL H . . . . . . . . . c34319_6hvb 1 . 4 . 554 . 1 1 8 VAL HA H 3.436 -7.842 -0.897 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HA . . . . . . . . . c34319_6hvb 1 . 4 . 555 . 1 1 8 VAL HB H 5.265 -6.554 0.115 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HB . . . . . . . . . c34319_6hvb 1 . 4 . 556 . 1 1 8 VAL HG11 H 3.718 -6.472 2.782 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG11 . . . . . . . . . c34319_6hvb 1 . 4 . 557 . 1 1 8 VAL HG12 H 5.401 -5.946 2.519 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG12 . . . . . . . . . c34319_6hvb 1 . 4 . 558 . 1 1 8 VAL HG13 H 4.059 -5.070 1.749 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG13 . . . . . . . . . c34319_6hvb 1 . 4 . 559 . 1 1 8 VAL HG21 H 6.057 -8.265 1.740 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG21 . . . . . . . . . c34319_6hvb 1 . 4 . 560 . 1 1 8 VAL HG22 H 4.399 -8.893 1.921 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG22 . . . . . . . . . c34319_6hvb 1 . 4 . 561 . 1 1 8 VAL HG23 H 5.245 -9.040 0.363 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG23 . . . . . . . . . c34319_6hvb 1 . 4 . 562 . 1 1 8 VAL N N 2.726 -5.867 -0.652 . . . 1.0 . . . . . . . . . . . . A . 11 VAL N . . . . . . . . . c34319_6hvb 1 . 4 . 563 . 1 1 8 VAL O O 1.306 -8.670 0.028 . . . 1.0 . . . . . . . . . . . . A . 11 VAL O . . . . . . . . . c34319_6hvb 1 . 4 . 564 . 1 1 8 VAL OXT O 1.582 -7.386 1.760 . . . 1.0 . . . . . . . . . . . . A . 11 VAL OXT . . . . . . . . . c34319_6hvb 1 . 5 . 565 . 1 1 1 ASP C C -1.399 -5.799 -0.104 . . . 1.0 . . . . . . . . . . . . A . 4 ASP C . . . . . . . . . c34319_6hvb 1 . 5 . 566 . 1 1 1 ASP CA C -2.082 -6.907 0.758 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CA . . . . . . . . . c34319_6hvb 1 . 5 . 567 . 1 1 1 ASP CB C -2.837 -6.299 1.968 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CB . . . . . . . . . c34319_6hvb 1 . 5 . 568 . 1 1 1 ASP CG C -3.658 -7.302 2.780 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CG . . . . . . . . . c34319_6hvb 1 . 5 . 569 . 1 1 1 ASP H1 H -1.545 -8.364 2.104 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H1 . . . . . . . . . c34319_6hvb 1 . 5 . 570 . 1 1 1 ASP H2 H -0.824 -8.636 0.595 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H2 . . . . . . . . . c34319_6hvb 1 . 5 . 571 . 1 1 1 ASP H3 H -0.181 -7.530 1.552 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H3 . . . . . . . . . c34319_6hvb 1 . 5 . 572 . 1 1 1 ASP HA H -2.830 -7.439 0.136 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HA . . . . . . . . . c34319_6hvb 1 . 5 . 573 . 1 1 1 ASP HB2 H -2.139 -5.784 2.653 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB2 . . . . . . . . . c34319_6hvb 1 . 5 . 574 . 1 1 1 ASP HB3 H -3.525 -5.505 1.617 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB3 . . . . . . . . . c34319_6hvb 1 . 5 . 575 . 1 1 1 ASP N N -1.125 -7.919 1.266 . . . 1.0 . . . . . . . . . . . . A . 4 ASP N . . . . . . . . . c34319_6hvb 1 . 5 . 576 . 1 1 1 ASP O O -0.434 -5.162 0.336 . . . 1.0 . . . . . . . . . . . . A . 4 ASP O . . . . . . . . . c34319_6hvb 1 . 5 . 577 . 1 1 1 ASP OD1 O -4.872 -7.093 2.964 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD1 . . . . . . . . . c34319_6hvb 1 . 5 . 578 . 1 1 1 ASP OD2 O -3.071 -8.322 3.206 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD2 . . . . . . . . . c34319_6hvb 1 . 5 . 579 . 1 1 2 CYS C C -2.518 -3.170 -1.979 . . . 1.0 . . . . . . . . . . . . A . 5 CYS C . . . . . . . . . c34319_6hvb 1 . 5 . 580 . 1 1 2 CYS CA C -1.512 -4.354 -2.121 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CA . . . . . . . . . c34319_6hvb 1 . 5 . 581 . 1 1 2 CYS CB C -1.251 -4.805 -3.564 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CB . . . . . . . . . c34319_6hvb 1 . 5 . 582 . 1 1 2 CYS H H -2.733 -6.090 -1.606 . . . 1.0 . . . . . . . . . . . . A . 5 CYS H . . . . . . . . . c34319_6hvb 1 . 5 . 583 . 1 1 2 CYS HA H -0.538 -4.001 -1.750 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HA . . . . . . . . . c34319_6hvb 1 . 5 . 584 . 1 1 2 CYS HB2 H -2.150 -5.258 -4.018 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 5 . 585 . 1 1 2 CYS HB3 H -0.984 -3.930 -4.181 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 5 . 586 . 1 1 2 CYS N N -1.929 -5.528 -1.316 . . . 1.0 . . . . . . . . . . . . A . 5 CYS N . . . . . . . . . c34319_6hvb 1 . 5 . 587 . 1 1 2 CYS O O -3.735 -3.317 -2.131 . . . 1.0 . . . . . . . . . . . . A . 5 CYS O . . . . . . . . . c34319_6hvb 1 . 5 . 588 . 1 1 2 CYS SG S 0.136 -5.971 -3.576 . . . 1.0 . . . . . . . . . . . . A . 5 CYS SG . . . . . . . . . c34319_6hvb 1 . 5 . 589 . 1 1 3 PHE C C -1.979 0.462 -1.147 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34319_6hvb 1 . 5 . 590 . 1 1 3 PHE CA C -2.755 -0.901 -0.981 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34319_6hvb 1 . 5 . 591 . 1 1 3 PHE CB C -3.025 -1.258 0.517 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34319_6hvb 1 . 5 . 592 . 1 1 3 PHE CD1 C -3.187 0.644 2.203 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34319_6hvb 1 . 5 . 593 . 1 1 3 PHE CD2 C -5.215 -0.102 1.122 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34319_6hvb 1 . 5 . 594 . 1 1 3 PHE CE1 C -3.910 1.621 2.884 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34319_6hvb 1 . 5 . 595 . 1 1 3 PHE CE2 C -5.936 0.877 1.803 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34319_6hvb 1 . 5 . 596 . 1 1 3 PHE CG C -3.835 -0.218 1.312 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34319_6hvb 1 . 5 . 597 . 1 1 3 PHE CZ C -5.283 1.739 2.681 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34319_6hvb 1 . 5 . 598 . 1 1 3 PHE H H -0.945 -1.997 -1.658 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34319_6hvb 1 . 5 . 599 . 1 1 3 PHE HA H -3.743 -0.834 -1.474 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34319_6hvb 1 . 5 . 600 . 1 1 3 PHE HB2 H -3.556 -2.229 0.573 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34319_6hvb 1 . 5 . 601 . 1 1 3 PHE HB3 H -2.061 -1.459 1.027 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34319_6hvb 1 . 5 . 602 . 1 1 3 PHE HD1 H -2.123 0.559 2.364 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34319_6hvb 1 . 5 . 603 . 1 1 3 PHE HD2 H -5.729 -0.771 0.445 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34319_6hvb 1 . 5 . 604 . 1 1 3 PHE HE1 H -3.409 2.284 3.575 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34319_6hvb 1 . 5 . 605 . 1 1 3 PHE HE2 H -7.003 0.965 1.652 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34319_6hvb 1 . 5 . 606 . 1 1 3 PHE HZ H -5.844 2.495 3.211 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34319_6hvb 1 . 5 . 607 . 1 1 3 PHE N N -1.977 -2.004 -1.599 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34319_6hvb 1 . 5 . 608 . 1 1 3 PHE O O -0.948 0.607 -0.476 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34319_6hvb 1 . 5 . 609 . 1 1 4 . C C -0.438 3.097 -2.245 . . . 1.0 . . . . . . . . . . . . A . 7 E9M C . . . . . . . . . c34319_6hvb 1 . 5 . 610 . 1 1 4 . CA C -1.909 2.914 -1.739 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CA . . . . . . . . . c34319_6hvb 1 . 5 . 611 . 1 1 4 . CB C -2.261 3.421 -0.299 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CB . . . . . . . . . c34319_6hvb 1 . 5 . 612 . 1 1 4 . CD1 C -2.132 6.033 -0.771 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD1 . . . . . . . . . c34319_6hvb 1 . 5 . 613 . 1 1 4 . CD2 C -1.696 5.389 1.313 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD2 . . . . . . . . . c34319_6hvb 1 . 5 . 614 . 1 1 4 . CE2 C -1.636 6.802 1.232 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE2 . . . . . . . . . c34319_6hvb 1 . 5 . 615 . 1 1 4 . CE3 C -1.495 4.731 2.552 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE3 . . . . . . . . . c34319_6hvb 1 . 5 . 616 . 1 1 4 . CG C -2.014 4.896 0.060 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CG . . . . . . . . . c34319_6hvb 1 . 5 . 617 . 1 1 4 . CH2 C -1.213 6.906 3.613 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CH2 . . . . . . . . . c34319_6hvb 1 . 5 . 618 . 1 1 4 . CN2 C -3.583 1.320 -2.855 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CN2 . . . . . . . . . c34319_6hvb 1 . 5 . 619 . 1 1 4 . CZ2 C -1.396 7.569 2.397 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ2 . . . . . . . . . c34319_6hvb 1 . 5 . 620 . 1 1 4 . CZ3 C -1.259 5.507 3.688 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ3 . . . . . . . . . c34319_6hvb 1 . 5 . 621 . 1 1 4 . HA H -2.479 3.584 -2.410 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HA . . . . . . . . . c34319_6hvb 1 . 5 . 622 . 1 1 4 . HB2 H -3.311 3.174 -0.087 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB2 . . . . . . . . . c34319_6hvb 1 . 5 . 623 . 1 1 4 . HB3 H -1.718 2.795 0.432 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB3 . . . . . . . . . c34319_6hvb 1 . 5 . 624 . 1 1 4 . HD1 H -2.413 5.999 -1.816 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HD1 . . . . . . . . . c34319_6hvb 1 . 5 . 625 . 1 1 4 . HE1 H -1.984 8.193 -0.394 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE1 . . . . . . . . . c34319_6hvb 1 . 5 . 626 . 1 1 4 . HE3 H -1.538 3.654 2.608 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE3 . . . . . . . . . c34319_6hvb 1 . 5 . 627 . 1 1 4 . HH2 H -1.052 7.482 4.514 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HH2 . . . . . . . . . c34319_6hvb 1 . 5 . 628 . 1 1 4 . HN1 H -4.549 1.292 -2.313 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN1 . . . . . . . . . c34319_6hvb 1 . 5 . 629 . 1 1 4 . HN2 H -3.655 2.130 -3.605 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN2 . . . . . . . . . c34319_6hvb 1 . 5 . 630 . 1 1 4 . HN3 H -3.491 0.382 -3.438 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN3 . . . . . . . . . c34319_6hvb 1 . 5 . 631 . 1 1 4 . HZ2 H -1.378 8.648 2.348 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ2 . . . . . . . . . c34319_6hvb 1 . 5 . 632 . 1 1 4 . HZ3 H -1.129 5.021 4.646 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ3 . . . . . . . . . c34319_6hvb 1 . 5 . 633 . 1 1 4 . N N -2.444 1.509 -1.916 . . . 1.0 . . . . . . . . . . . . A . 7 E9M N . . . . . . . . . c34319_6hvb 1 . 5 . 634 . 1 1 4 . NE1 N -1.878 7.227 -0.062 . . . 1.0 . . . . . . . . . . . . A . 7 E9M NE1 . . . . . . . . . c34319_6hvb 1 . 5 . 635 . 1 1 4 . O O -0.198 3.163 -3.452 . . . 1.0 . . . . . . . . . . . . A . 7 E9M O . . . . . . . . . c34319_6hvb 1 . 5 . 636 . 1 1 5 LYS C C 2.619 1.666 -1.576 . . . 1.0 . . . . . . . . . . . . A . 8 LYS C . . . . . . . . . c34319_6hvb 1 . 5 . 637 . 1 1 5 LYS CA C 1.984 3.105 -1.637 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CA . . . . . . . . . c34319_6hvb 1 . 5 . 638 . 1 1 5 LYS CB C 2.695 4.051 -0.625 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CB . . . . . . . . . c34319_6hvb 1 . 5 . 639 . 1 1 5 LYS CD C 3.168 6.453 0.242 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CD . . . . . . . . . c34319_6hvb 1 . 5 . 640 . 1 1 5 LYS CE C 2.374 6.985 1.453 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CE . . . . . . . . . c34319_6hvb 1 . 5 . 641 . 1 1 5 LYS CG C 2.383 5.565 -0.757 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CG . . . . . . . . . c34319_6hvb 1 . 5 . 642 . 1 1 5 LYS H H 0.182 3.052 -0.367 . . . 1.0 . . . . . . . . . . . . A . 8 LYS H . . . . . . . . . c34319_6hvb 1 . 5 . 643 . 1 1 5 LYS HA H 2.177 3.482 -2.662 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HA . . . . . . . . . c34319_6hvb 1 . 5 . 644 . 1 1 5 LYS HB2 H 2.502 3.702 0.407 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB2 . . . . . . . . . c34319_6hvb 1 . 5 . 645 . 1 1 5 LYS HB3 H 3.787 3.922 -0.748 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB3 . . . . . . . . . c34319_6hvb 1 . 5 . 646 . 1 1 5 LYS HD2 H 4.103 5.956 0.572 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD2 . . . . . . . . . c34319_6hvb 1 . 5 . 647 . 1 1 5 LYS HD3 H 3.537 7.336 -0.319 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD3 . . . . . . . . . c34319_6hvb 1 . 5 . 648 . 1 1 5 LYS HE2 H 2.992 7.728 2.003 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE2 . . . . . . . . . c34319_6hvb 1 . 5 . 649 . 1 1 5 LYS HE3 H 1.495 7.567 1.093 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE3 . . . . . . . . . c34319_6hvb 1 . 5 . 650 . 1 1 5 LYS HG2 H 2.628 5.877 -1.790 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG2 . . . . . . . . . c34319_6hvb 1 . 5 . 651 . 1 1 5 LYS HG3 H 1.291 5.747 -0.675 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG3 . . . . . . . . . c34319_6hvb 1 . 5 . 652 . 1 1 5 LYS HZ1 H 2.715 5.343 2.780 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ1 . . . . . . . . . c34319_6hvb 1 . 5 . 653 . 1 1 5 LYS HZ2 H 1.363 6.208 3.151 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ2 . . . . . . . . . c34319_6hvb 1 . 5 . 654 . 1 1 5 LYS HZ3 H 1.371 5.195 1.867 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ3 . . . . . . . . . c34319_6hvb 1 . 5 . 655 . 1 1 5 LYS N N 0.530 3.176 -1.321 . . . 1.0 . . . . . . . . . . . . A . 8 LYS N . . . . . . . . . c34319_6hvb 1 . 5 . 656 . 1 1 5 LYS NZ N 1.943 5.890 2.363 . . . 1.0 . . . . . . . . . . . . A . 8 LYS NZ . . . . . . . . . c34319_6hvb 1 . 5 . 657 . 1 1 5 LYS O O 3.818 1.535 -1.834 . . . 1.0 . . . . . . . . . . . . A . 8 LYS O . . . . . . . . . c34319_6hvb 1 . 5 . 658 . 1 1 6 TYR C C 2.006 -1.881 -1.458 . . . 1.0 . . . . . . . . . . . . A . 9 TYR C . . . . . . . . . c34319_6hvb 1 . 5 . 659 . 1 1 6 TYR CA C 2.458 -0.637 -0.635 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CA . . . . . . . . . c34319_6hvb 1 . 5 . 660 . 1 1 6 TYR CB C 1.975 -0.754 0.845 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CB . . . . . . . . . c34319_6hvb 1 . 5 . 661 . 1 1 6 TYR CD1 C 1.312 1.281 2.231 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD1 . . . . . . . . . c34319_6hvb 1 . 5 . 662 . 1 1 6 TYR CD2 C 3.652 0.687 2.134 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD2 . . . . . . . . . c34319_6hvb 1 . 5 . 663 . 1 1 6 TYR CE1 C 1.631 2.408 2.985 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE1 . . . . . . . . . c34319_6hvb 1 . 5 . 664 . 1 1 6 TYR CE2 C 3.969 1.821 2.880 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE2 . . . . . . . . . c34319_6hvb 1 . 5 . 665 . 1 1 6 TYR CG C 2.323 0.417 1.793 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CG . . . . . . . . . c34319_6hvb 1 . 5 . 666 . 1 1 6 TYR CZ C 2.959 2.686 3.296 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CZ . . . . . . . . . c34319_6hvb 1 . 5 . 667 . 1 1 6 TYR H H 0.888 0.837 -0.966 . . . 1.0 . . . . . . . . . . . . A . 9 TYR H . . . . . . . . . c34319_6hvb 1 . 5 . 668 . 1 1 6 TYR HA H 3.566 -0.590 -0.636 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HA . . . . . . . . . c34319_6hvb 1 . 5 . 669 . 1 1 6 TYR HB2 H 0.880 -0.929 0.848 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB2 . . . . . . . . . c34319_6hvb 1 . 5 . 670 . 1 1 6 TYR HB3 H 2.387 -1.681 1.272 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB3 . . . . . . . . . c34319_6hvb 1 . 5 . 671 . 1 1 6 TYR HD1 H 0.281 1.091 1.969 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD1 . . . . . . . . . c34319_6hvb 1 . 5 . 672 . 1 1 6 TYR HD2 H 4.446 0.039 1.790 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD2 . . . . . . . . . c34319_6hvb 1 . 5 . 673 . 1 1 6 TYR HE1 H 0.847 3.064 3.330 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE1 . . . . . . . . . c34319_6hvb 1 . 5 . 674 . 1 1 6 TYR HE2 H 5.003 2.032 3.112 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE2 . . . . . . . . . c34319_6hvb 1 . 5 . 675 . 1 1 6 TYR HH H 4.124 3.685 4.417 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HH . . . . . . . . . c34319_6hvb 1 . 5 . 676 . 1 1 6 TYR N N 1.874 0.611 -1.192 . . . 1.0 . . . . . . . . . . . . A . 9 TYR N . . . . . . . . . c34319_6hvb 1 . 5 . 677 . 1 1 6 TYR O O 0.838 -1.981 -1.847 . . . 1.0 . . . . . . . . . . . . A . 9 TYR O . . . . . . . . . c34319_6hvb 1 . 5 . 678 . 1 1 6 TYR OH O 3.278 3.828 3.983 . . . 1.0 . . . . . . . . . . . . A . 9 TYR OH . . . . . . . . . c34319_6hvb 1 . 5 . 679 . 1 1 7 CYS C C 3.244 -5.370 -1.653 . . . 1.0 . . . . . . . . . . . . A . 10 CYS C . . . . . . . . . c34319_6hvb 1 . 5 . 680 . 1 1 7 CYS CA C 2.525 -4.157 -2.316 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CA . . . . . . . . . c34319_6hvb 1 . 5 . 681 . 1 1 7 CYS CB C 2.657 -4.050 -3.854 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CB . . . . . . . . . c34319_6hvb 1 . 5 . 682 . 1 1 7 CYS H H 3.849 -2.684 -1.325 . . . 1.0 . . . . . . . . . . . . A . 10 CYS H . . . . . . . . . c34319_6hvb 1 . 5 . 683 . 1 1 7 CYS HA H 1.456 -4.336 -2.137 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HA . . . . . . . . . c34319_6hvb 1 . 5 . 684 . 1 1 7 CYS HB2 H 2.309 -3.063 -4.212 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 5 . 685 . 1 1 7 CYS HB3 H 3.713 -4.135 -4.175 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 5 . 686 . 1 1 7 CYS N N 2.906 -2.858 -1.688 . . . 1.0 . . . . . . . . . . . . A . 10 CYS N . . . . . . . . . c34319_6hvb 1 . 5 . 687 . 1 1 7 CYS O O 4.232 -5.896 -2.175 . . . 1.0 . . . . . . . . . . . . A . 10 CYS O . . . . . . . . . c34319_6hvb 1 . 5 . 688 . 1 1 7 CYS SG S 1.652 -5.292 -4.712 . . . 1.0 . . . . . . . . . . . . A . 10 CYS SG . . . . . . . . . c34319_6hvb 1 . 5 . 689 . 1 1 8 VAL C C 1.924 -7.707 0.804 . . . 1.0 . . . . . . . . . . . . A . 11 VAL C . . . . . . . . . c34319_6hvb 1 . 5 . 690 . 1 1 8 VAL CA C 3.193 -7.024 0.225 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CA . . . . . . . . . c34319_6hvb 1 . 5 . 691 . 1 1 8 VAL CB C 4.324 -6.779 1.289 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CB . . . . . . . . . c34319_6hvb 1 . 5 . 692 . 1 1 8 VAL CG1 C 5.716 -6.582 0.651 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG1 . . . . . . . . . c34319_6hvb 1 . 5 . 693 . 1 1 8 VAL CG2 C 4.081 -5.632 2.301 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG2 . . . . . . . . . c34319_6hvb 1 . 5 . 694 . 1 1 8 VAL H H 1.874 -5.333 -0.161 . . . 1.0 . . . . . . . . . . . . A . 11 VAL H . . . . . . . . . c34319_6hvb 1 . 5 . 695 . 1 1 8 VAL HA H 3.584 -7.755 -0.512 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HA . . . . . . . . . c34319_6hvb 1 . 5 . 696 . 1 1 8 VAL HB H 4.388 -7.711 1.882 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HB . . . . . . . . . c34319_6hvb 1 . 5 . 697 . 1 1 8 VAL HG11 H 5.768 -5.650 0.058 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG11 . . . . . . . . . c34319_6hvb 1 . 5 . 698 . 1 1 8 VAL HG12 H 6.519 -6.535 1.410 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG12 . . . . . . . . . c34319_6hvb 1 . 5 . 699 . 1 1 8 VAL HG13 H 5.971 -7.411 -0.035 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG13 . . . . . . . . . c34319_6hvb 1 . 5 . 700 . 1 1 8 VAL HG21 H 4.874 -5.579 3.069 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG21 . . . . . . . . . c34319_6hvb 1 . 5 . 701 . 1 1 8 VAL HG22 H 4.032 -4.646 1.802 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG22 . . . . . . . . . c34319_6hvb 1 . 5 . 702 . 1 1 8 VAL HG23 H 3.124 -5.768 2.839 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG23 . . . . . . . . . c34319_6hvb 1 . 5 . 703 . 1 1 8 VAL N N 2.722 -5.808 -0.493 . . . 1.0 . . . . . . . . . . . . A . 11 VAL N . . . . . . . . . c34319_6hvb 1 . 5 . 704 . 1 1 8 VAL O O 1.435 -8.692 0.204 . . . 1.0 . . . . . . . . . . . . A . 11 VAL O . . . . . . . . . c34319_6hvb 1 . 5 . 705 . 1 1 8 VAL OXT O 1.355 -7.242 1.822 . . . 1.0 . . . . . . . . . . . . A . 11 VAL OXT . . . . . . . . . c34319_6hvb 1 . 6 . 706 . 1 1 1 ASP C C -1.691 -5.708 -0.040 . . . 1.0 . . . . . . . . . . . . A . 4 ASP C . . . . . . . . . c34319_6hvb 1 . 6 . 707 . 1 1 1 ASP CA C -2.324 -6.931 0.692 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CA . . . . . . . . . c34319_6hvb 1 . 6 . 708 . 1 1 1 ASP CB C -3.495 -6.501 1.609 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CB . . . . . . . . . c34319_6hvb 1 . 6 . 709 . 1 1 1 ASP CG C -4.290 -7.663 2.209 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CG . . . . . . . . . c34319_6hvb 1 . 6 . 710 . 1 1 1 ASP H1 H -0.521 -8.085 1.009 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H1 . . . . . . . . . c34319_6hvb 1 . 6 . 711 . 1 1 1 ASP H2 H -0.781 -7.024 2.124 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H2 . . . . . . . . . c34319_6hvb 1 . 6 . 712 . 1 1 1 ASP H3 H -1.817 -8.336 2.135 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H3 . . . . . . . . . c34319_6hvb 1 . 6 . 713 . 1 1 1 ASP HA H -2.717 -7.642 -0.063 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HA . . . . . . . . . c34319_6hvb 1 . 6 . 714 . 1 1 1 ASP HB2 H -3.138 -5.854 2.433 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB2 . . . . . . . . . c34319_6hvb 1 . 6 . 715 . 1 1 1 ASP HB3 H -4.199 -5.868 1.038 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB3 . . . . . . . . . c34319_6hvb 1 . 6 . 716 . 1 1 1 ASP N N -1.335 -7.655 1.522 . . . 1.0 . . . . . . . . . . . . A . 4 ASP N . . . . . . . . . c34319_6hvb 1 . 6 . 717 . 1 1 1 ASP O O -1.016 -4.883 0.588 . . . 1.0 . . . . . . . . . . . . A . 4 ASP O . . . . . . . . . c34319_6hvb 1 . 6 . 718 . 1 1 1 ASP OD1 O -3.655 -8.556 2.815 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD1 . . . . . . . . . c34319_6hvb 1 . 6 . 719 . 1 1 1 ASP OD2 O -5.527 -7.698 2.058 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD2 . . . . . . . . . c34319_6hvb 1 . 6 . 720 . 1 1 2 CYS C C -2.505 -3.171 -1.983 . . . 1.0 . . . . . . . . . . . . A . 5 CYS C . . . . . . . . . c34319_6hvb 1 . 6 . 721 . 1 1 2 CYS CA C -1.501 -4.359 -2.112 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CA . . . . . . . . . c34319_6hvb 1 . 6 . 722 . 1 1 2 CYS CB C -1.187 -4.762 -3.562 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CB . . . . . . . . . c34319_6hvb 1 . 6 . 723 . 1 1 2 CYS H H -2.532 -6.268 -1.800 . . . 1.0 . . . . . . . . . . . . A . 5 CYS H . . . . . . . . . c34319_6hvb 1 . 6 . 724 . 1 1 2 CYS HA H -0.540 -4.032 -1.679 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HA . . . . . . . . . c34319_6hvb 1 . 6 . 725 . 1 1 2 CYS HB2 H -2.075 -5.179 -4.070 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 6 . 726 . 1 1 2 CYS HB3 H -0.882 -3.868 -4.135 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 6 . 727 . 1 1 2 CYS N N -1.939 -5.559 -1.358 . . . 1.0 . . . . . . . . . . . . A . 5 CYS N . . . . . . . . . c34319_6hvb 1 . 6 . 728 . 1 1 2 CYS O O -3.721 -3.312 -2.148 . . . 1.0 . . . . . . . . . . . . A . 5 CYS O . . . . . . . . . c34319_6hvb 1 . 6 . 729 . 1 1 2 CYS SG S 0.181 -5.949 -3.585 . . . 1.0 . . . . . . . . . . . . A . 5 CYS SG . . . . . . . . . c34319_6hvb 1 . 6 . 730 . 1 1 3 PHE C C -1.979 0.451 -1.127 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34319_6hvb 1 . 6 . 731 . 1 1 3 PHE CA C -2.745 -0.915 -0.959 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34319_6hvb 1 . 6 . 732 . 1 1 3 PHE CB C -2.987 -1.290 0.540 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34319_6hvb 1 . 6 . 733 . 1 1 3 PHE CD1 C -3.138 0.635 2.197 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34319_6hvb 1 . 6 . 734 . 1 1 3 PHE CD2 C -5.187 -0.200 1.227 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34319_6hvb 1 . 6 . 735 . 1 1 3 PHE CE1 C -3.860 1.605 2.890 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34319_6hvb 1 . 6 . 736 . 1 1 3 PHE CE2 C -5.908 0.770 1.923 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34319_6hvb 1 . 6 . 737 . 1 1 3 PHE CG C -3.796 -0.265 1.353 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34319_6hvb 1 . 6 . 738 . 1 1 3 PHE CZ C -5.243 1.672 2.750 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34319_6hvb 1 . 6 . 739 . 1 1 3 PHE H H -0.933 -1.997 -1.651 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34319_6hvb 1 . 6 . 740 . 1 1 3 PHE HA H -3.740 -0.851 -1.437 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34319_6hvb 1 . 6 . 741 . 1 1 3 PHE HB2 H -3.506 -2.268 0.595 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34319_6hvb 1 . 6 . 742 . 1 1 3 PHE HB3 H -2.015 -1.484 1.035 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34319_6hvb 1 . 6 . 743 . 1 1 3 PHE HD1 H -2.064 0.589 2.307 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34319_6hvb 1 . 6 . 744 . 1 1 3 PHE HD2 H -5.710 -0.897 0.588 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34319_6hvb 1 . 6 . 745 . 1 1 3 PHE HE1 H -3.348 2.302 3.538 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34319_6hvb 1 . 6 . 746 . 1 1 3 PHE HE2 H -6.982 0.819 1.821 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34319_6hvb 1 . 6 . 747 . 1 1 3 PHE HZ H -5.805 2.423 3.289 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34319_6hvb 1 . 6 . 748 . 1 1 3 PHE N N -1.966 -2.007 -1.595 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34319_6hvb 1 . 6 . 749 . 1 1 3 PHE O O -0.945 0.600 -0.461 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34319_6hvb 1 . 6 . 750 . 1 1 4 . C C -0.421 3.048 -2.253 . . . 1.0 . . . . . . . . . . . . A . 7 E9M C . . . . . . . . . c34319_6hvb 1 . 6 . 751 . 1 1 4 . CA C -1.895 2.897 -1.741 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CA . . . . . . . . . c34319_6hvb 1 . 6 . 752 . 1 1 4 . CB C -2.247 3.424 -0.307 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CB . . . . . . . . . c34319_6hvb 1 . 6 . 753 . 1 1 4 . CD1 C -2.111 6.028 -0.797 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD1 . . . . . . . . . c34319_6hvb 1 . 6 . 754 . 1 1 4 . CD2 C -1.552 5.390 1.260 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD2 . . . . . . . . . c34319_6hvb 1 . 6 . 755 . 1 1 4 . CE2 C -1.447 6.800 1.156 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE2 . . . . . . . . . c34319_6hvb 1 . 6 . 756 . 1 1 4 . CE3 C -1.281 4.740 2.491 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE3 . . . . . . . . . c34319_6hvb 1 . 6 . 757 . 1 1 4 . CG C -1.968 4.895 0.036 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CG . . . . . . . . . c34319_6hvb 1 . 6 . 758 . 1 1 4 . CH2 C -0.823 6.913 3.491 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CH2 . . . . . . . . . c34319_6hvb 1 . 6 . 759 . 1 1 4 . CN2 C -3.602 1.308 -2.817 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CN2 . . . . . . . . . c34319_6hvb 1 . 6 . 760 . 1 1 4 . CZ2 C -1.082 7.569 2.285 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ2 . . . . . . . . . c34319_6hvb 1 . 6 . 761 . 1 1 4 . CZ3 C -0.917 5.519 3.591 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ3 . . . . . . . . . c34319_6hvb 1 . 6 . 762 . 1 1 4 . HA H -2.454 3.564 -2.423 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HA . . . . . . . . . c34319_6hvb 1 . 6 . 763 . 1 1 4 . HB2 H -3.303 3.203 -0.098 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB2 . . . . . . . . . c34319_6hvb 1 . 6 . 764 . 1 1 4 . HB3 H -1.721 2.792 0.431 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB3 . . . . . . . . . c34319_6hvb 1 . 6 . 765 . 1 1 4 . HD1 H -2.448 5.990 -1.824 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HD1 . . . . . . . . . c34319_6hvb 1 . 6 . 766 . 1 1 4 . HE1 H -1.844 8.185 -0.464 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE1 . . . . . . . . . c34319_6hvb 1 . 6 . 767 . 1 1 4 . HE3 H -1.372 3.666 2.577 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE3 . . . . . . . . . c34319_6hvb 1 . 6 . 768 . 1 1 4 . HH2 H -0.560 7.492 4.366 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HH2 . . . . . . . . . c34319_6hvb 1 . 6 . 769 . 1 1 4 . HN1 H -3.690 2.120 -3.562 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN1 . . . . . . . . . c34319_6hvb 1 . 6 . 770 . 1 1 4 . HN2 H -3.515 0.373 -3.405 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN2 . . . . . . . . . c34319_6hvb 1 . 6 . 771 . 1 1 4 . HN3 H -4.558 1.275 -2.259 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN3 . . . . . . . . . c34319_6hvb 1 . 6 . 772 . 1 1 4 . HZ2 H -1.022 8.646 2.217 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ2 . . . . . . . . . c34319_6hvb 1 . 6 . 773 . 1 1 4 . HZ3 H -0.723 5.038 4.540 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ3 . . . . . . . . . c34319_6hvb 1 . 6 . 774 . 1 1 4 . N N -2.449 1.497 -1.896 . . . 1.0 . . . . . . . . . . . . A . 7 E9M N . . . . . . . . . c34319_6hvb 1 . 6 . 775 . 1 1 4 . NE1 N -1.774 7.220 -0.121 . . . 1.0 . . . . . . . . . . . . A . 7 E9M NE1 . . . . . . . . . c34319_6hvb 1 . 6 . 776 . 1 1 4 . O O -0.173 3.013 -3.459 . . . 1.0 . . . . . . . . . . . . A . 7 E9M O . . . . . . . . . c34319_6hvb 1 . 6 . 777 . 1 1 5 LYS C C 2.610 1.659 -1.604 . . . 1.0 . . . . . . . . . . . . A . 8 LYS C . . . . . . . . . c34319_6hvb 1 . 6 . 778 . 1 1 5 LYS CA C 2.000 3.110 -1.639 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CA . . . . . . . . . c34319_6hvb 1 . 6 . 779 . 1 1 5 LYS CB C 2.728 4.001 -0.589 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CB . . . . . . . . . c34319_6hvb 1 . 6 . 780 . 1 1 5 LYS CD C 3.148 6.346 0.467 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CD . . . . . . . . . c34319_6hvb 1 . 6 . 781 . 1 1 5 LYS CE C 2.653 6.072 1.901 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CE . . . . . . . . . c34319_6hvb 1 . 6 . 782 . 1 1 5 LYS CG C 2.411 5.522 -0.612 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CG . . . . . . . . . c34319_6hvb 1 . 6 . 783 . 1 1 5 LYS H H 0.195 3.225 -0.374 . . . 1.0 . . . . . . . . . . . . A . 8 LYS H . . . . . . . . . c34319_6hvb 1 . 6 . 784 . 1 1 5 LYS HA H 2.208 3.516 -2.650 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HA . . . . . . . . . c34319_6hvb 1 . 6 . 785 . 1 1 5 LYS HB2 H 2.536 3.585 0.419 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB2 . . . . . . . . . c34319_6hvb 1 . 6 . 786 . 1 1 5 LYS HB3 H 3.818 3.882 -0.726 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB3 . . . . . . . . . c34319_6hvb 1 . 6 . 787 . 1 1 5 LYS HD2 H 4.240 6.166 0.382 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD2 . . . . . . . . . c34319_6hvb 1 . 6 . 788 . 1 1 5 LYS HD3 H 3.013 7.418 0.220 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD3 . . . . . . . . . c34319_6hvb 1 . 6 . 789 . 1 1 5 LYS HE2 H 1.551 6.203 1.952 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE2 . . . . . . . . . c34319_6hvb 1 . 6 . 790 . 1 1 5 LYS HE3 H 2.823 5.008 2.171 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE3 . . . . . . . . . c34319_6hvb 1 . 6 . 791 . 1 1 5 LYS HG2 H 2.672 5.920 -1.612 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG2 . . . . . . . . . c34319_6hvb 1 . 6 . 792 . 1 1 5 LYS HG3 H 1.318 5.691 -0.527 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG3 . . . . . . . . . c34319_6hvb 1 . 6 . 793 . 1 1 5 LYS HZ1 H 4.365 6.865 2.833 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ1 . . . . . . . . . c34319_6hvb 1 . 6 . 794 . 1 1 5 LYS HZ2 H 3.155 7.962 2.689 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ2 . . . . . . . . . c34319_6hvb 1 . 6 . 795 . 1 1 5 LYS HZ3 H 3.073 6.791 3.845 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ3 . . . . . . . . . c34319_6hvb 1 . 6 . 796 . 1 1 5 LYS N N 0.544 3.205 -1.336 . . . 1.0 . . . . . . . . . . . . A . 8 LYS N . . . . . . . . . c34319_6hvb 1 . 6 . 797 . 1 1 5 LYS NZ N 3.343 6.966 2.868 . . . 1.0 . . . . . . . . . . . . A . 8 LYS NZ . . . . . . . . . c34319_6hvb 1 . 6 . 798 . 1 1 5 LYS O O 3.789 1.499 -1.933 . . . 1.0 . . . . . . . . . . . . A . 8 LYS O . . . . . . . . . c34319_6hvb 1 . 6 . 799 . 1 1 6 TYR C C 2.011 -1.856 -1.479 . . . 1.0 . . . . . . . . . . . . A . 9 TYR C . . . . . . . . . c34319_6hvb 1 . 6 . 800 . 1 1 6 TYR CA C 2.452 -0.630 -0.623 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CA . . . . . . . . . c34319_6hvb 1 . 6 . 801 . 1 1 6 TYR CB C 1.947 -0.785 0.844 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CB . . . . . . . . . c34319_6hvb 1 . 6 . 802 . 1 1 6 TYR CD1 C 1.367 1.284 2.218 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD1 . . . . . . . . . c34319_6hvb 1 . 6 . 803 . 1 1 6 TYR CD2 C 3.631 0.448 2.321 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD2 . . . . . . . . . c34319_6hvb 1 . 6 . 804 . 1 1 6 TYR CE1 C 1.719 2.340 3.057 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE1 . . . . . . . . . c34319_6hvb 1 . 6 . 805 . 1 1 6 TYR CE2 C 3.981 1.505 3.161 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE2 . . . . . . . . . c34319_6hvb 1 . 6 . 806 . 1 1 6 TYR CG C 2.323 0.334 1.839 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CG . . . . . . . . . c34319_6hvb 1 . 6 . 807 . 1 1 6 TYR CZ C 3.026 2.452 3.523 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CZ . . . . . . . . . c34319_6hvb 1 . 6 . 808 . 1 1 6 TYR H H 0.891 0.870 -0.910 . . . 1.0 . . . . . . . . . . . . A . 9 TYR H . . . . . . . . . c34319_6hvb 1 . 6 . 809 . 1 1 6 TYR HA H 3.560 -0.577 -0.608 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HA . . . . . . . . . c34319_6hvb 1 . 6 . 810 . 1 1 6 TYR HB2 H 0.847 -0.923 0.833 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB2 . . . . . . . . . c34319_6hvb 1 . 6 . 811 . 1 1 6 TYR HB3 H 2.320 -1.743 1.241 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB3 . . . . . . . . . c34319_6hvb 1 . 6 . 812 . 1 1 6 TYR HD1 H 0.353 1.216 1.849 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD1 . . . . . . . . . c34319_6hvb 1 . 6 . 813 . 1 1 6 TYR HD2 H 4.383 -0.272 2.033 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD2 . . . . . . . . . c34319_6hvb 1 . 6 . 814 . 1 1 6 TYR HE1 H 0.982 3.069 3.351 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE1 . . . . . . . . . c34319_6hvb 1 . 6 . 815 . 1 1 6 TYR HE2 H 4.998 1.589 3.516 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE2 . . . . . . . . . c34319_6hvb 1 . 6 . 816 . 1 1 6 TYR HH H 4.191 3.278 4.778 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HH . . . . . . . . . c34319_6hvb 1 . 6 . 817 . 1 1 6 TYR N N 1.870 0.629 -1.153 . . . 1.0 . . . . . . . . . . . . A . 9 TYR N . . . . . . . . . c34319_6hvb 1 . 6 . 818 . 1 1 6 TYR O O 0.845 -1.954 -1.875 . . . 1.0 . . . . . . . . . . . . A . 9 TYR O . . . . . . . . . c34319_6hvb 1 . 6 . 819 . 1 1 6 TYR OH O 3.372 3.505 4.328 . . . 1.0 . . . . . . . . . . . . A . 9 TYR OH . . . . . . . . . c34319_6hvb 1 . 6 . 820 . 1 1 7 CYS C C 3.156 -5.359 -1.608 . . . 1.0 . . . . . . . . . . . . A . 10 CYS C . . . . . . . . . c34319_6hvb 1 . 6 . 821 . 1 1 7 CYS CA C 2.527 -4.131 -2.336 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CA . . . . . . . . . c34319_6hvb 1 . 6 . 822 . 1 1 7 CYS CB C 2.735 -4.069 -3.867 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CB . . . . . . . . . c34319_6hvb 1 . 6 . 823 . 1 1 7 CYS H H 3.853 -2.656 -1.346 . . . 1.0 . . . . . . . . . . . . A . 10 CYS H . . . . . . . . . c34319_6hvb 1 . 6 . 824 . 1 1 7 CYS HA H 1.445 -4.272 -2.215 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HA . . . . . . . . . c34319_6hvb 1 . 6 . 825 . 1 1 7 CYS HB2 H 2.455 -3.074 -4.264 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 6 . 826 . 1 1 7 CYS HB3 H 3.797 -4.219 -4.139 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 6 . 827 . 1 1 7 CYS N N 2.914 -2.828 -1.716 . . . 1.0 . . . . . . . . . . . . A . 10 CYS N . . . . . . . . . c34319_6hvb 1 . 6 . 828 . 1 1 7 CYS O O 4.085 -5.999 -2.108 . . . 1.0 . . . . . . . . . . . . A . 10 CYS O . . . . . . . . . c34319_6hvb 1 . 6 . 829 . 1 1 7 CYS SG S 1.698 -5.282 -4.729 . . . 1.0 . . . . . . . . . . . . A . 10 CYS SG . . . . . . . . . c34319_6hvb 1 . 6 . 830 . 1 1 8 VAL C C 1.685 -7.412 1.019 . . . 1.0 . . . . . . . . . . . . A . 11 VAL C . . . . . . . . . c34319_6hvb 1 . 6 . 831 . 1 1 8 VAL CA C 2.993 -6.886 0.370 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CA . . . . . . . . . c34319_6hvb 1 . 6 . 832 . 1 1 8 VAL CB C 4.167 -6.664 1.393 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CB . . . . . . . . . c34319_6hvb 1 . 6 . 833 . 1 1 8 VAL CG1 C 5.555 -6.647 0.717 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG1 . . . . . . . . . c34319_6hvb 1 . 6 . 834 . 1 1 8 VAL CG2 C 4.053 -5.426 2.316 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG2 . . . . . . . . . c34319_6hvb 1 . 6 . 835 . 1 1 8 VAL H H 1.840 -5.094 -0.097 . . . 1.0 . . . . . . . . . . . . A . 11 VAL H . . . . . . . . . c34319_6hvb 1 . 6 . 836 . 1 1 8 VAL HA H 3.299 -7.697 -0.320 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HA . . . . . . . . . c34319_6hvb 1 . 6 . 837 . 1 1 8 VAL HB H 4.162 -7.550 2.056 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HB . . . . . . . . . c34319_6hvb 1 . 6 . 838 . 1 1 8 VAL HG11 H 6.376 -6.620 1.458 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG11 . . . . . . . . . c34319_6hvb 1 . 6 . 839 . 1 1 8 VAL HG12 H 5.715 -7.544 0.093 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG12 . . . . . . . . . c34319_6hvb 1 . 6 . 840 . 1 1 8 VAL HG13 H 5.678 -5.768 0.057 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG13 . . . . . . . . . c34319_6hvb 1 . 6 . 841 . 1 1 8 VAL HG21 H 4.865 -5.387 3.065 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG21 . . . . . . . . . c34319_6hvb 1 . 6 . 842 . 1 1 8 VAL HG22 H 4.083 -4.481 1.744 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG22 . . . . . . . . . c34319_6hvb 1 . 6 . 843 . 1 1 8 VAL HG23 H 3.101 -5.430 2.879 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG23 . . . . . . . . . c34319_6hvb 1 . 6 . 844 . 1 1 8 VAL N N 2.612 -5.683 -0.421 . . . 1.0 . . . . . . . . . . . . A . 11 VAL N . . . . . . . . . c34319_6hvb 1 . 6 . 845 . 1 1 8 VAL O O 1.257 -6.913 2.089 . . . 1.0 . . . . . . . . . . . . A . 11 VAL O . . . . . . . . . c34319_6hvb 1 . 6 . 846 . 1 1 8 VAL OXT O 1.026 -8.308 0.437 . . . 1.0 . . . . . . . . . . . . A . 11 VAL OXT . . . . . . . . . c34319_6hvb 1 . 7 . 847 . 1 1 1 ASP C C -1.254 -5.804 -0.199 . . . 1.0 . . . . . . . . . . . . A . 4 ASP C . . . . . . . . . c34319_6hvb 1 . 7 . 848 . 1 1 1 ASP CA C -1.908 -6.914 0.682 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CA . . . . . . . . . c34319_6hvb 1 . 7 . 849 . 1 1 1 ASP CB C -2.613 -6.309 1.923 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CB . . . . . . . . . c34319_6hvb 1 . 7 . 850 . 1 1 1 ASP CG C -3.416 -7.310 2.755 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CG . . . . . . . . . c34319_6hvb 1 . 7 . 851 . 1 1 1 ASP H1 H -0.667 -8.652 0.464 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H1 . . . . . . . . . c34319_6hvb 1 . 7 . 852 . 1 1 1 ASP H2 H 0.010 -7.561 1.423 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H2 . . . . . . . . . c34319_6hvb 1 . 7 . 853 . 1 1 1 ASP H3 H -1.347 -8.391 1.993 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H3 . . . . . . . . . c34319_6hvb 1 . 7 . 854 . 1 1 1 ASP HA H -2.684 -7.437 0.086 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HA . . . . . . . . . c34319_6hvb 1 . 7 . 855 . 1 1 1 ASP HB2 H -1.885 -5.807 2.588 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB2 . . . . . . . . . c34319_6hvb 1 . 7 . 856 . 1 1 1 ASP HB3 H -3.304 -5.505 1.605 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB3 . . . . . . . . . c34319_6hvb 1 . 7 . 857 . 1 1 1 ASP N N -0.944 -7.939 1.148 . . . 1.0 . . . . . . . . . . . . A . 4 ASP N . . . . . . . . . c34319_6hvb 1 . 7 . 858 . 1 1 1 ASP O O -0.249 -5.195 0.189 . . . 1.0 . . . . . . . . . . . . A . 4 ASP O . . . . . . . . . c34319_6hvb 1 . 7 . 859 . 1 1 1 ASP OD1 O -4.618 -7.086 2.992 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD1 . . . . . . . . . c34319_6hvb 1 . 7 . 860 . 1 1 1 ASP OD2 O -2.828 -8.345 3.146 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD2 . . . . . . . . . c34319_6hvb 1 . 7 . 861 . 1 1 2 CYS C C -2.526 -3.153 -1.977 . . . 1.0 . . . . . . . . . . . . A . 5 CYS C . . . . . . . . . c34319_6hvb 1 . 7 . 862 . 1 1 2 CYS CA C -1.490 -4.302 -2.167 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CA . . . . . . . . . c34319_6hvb 1 . 7 . 863 . 1 1 2 CYS CB C -1.258 -4.727 -3.623 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CB . . . . . . . . . c34319_6hvb 1 . 7 . 864 . 1 1 2 CYS H H -2.685 -6.044 -1.619 . . . 1.0 . . . . . . . . . . . . A . 5 CYS H . . . . . . . . . c34319_6hvb 1 . 7 . 865 . 1 1 2 CYS HA H -0.516 -3.925 -1.816 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HA . . . . . . . . . c34319_6hvb 1 . 7 . 866 . 1 1 2 CYS HB2 H -2.160 -5.191 -4.058 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 7 . 867 . 1 1 2 CYS HB3 H -1.026 -3.837 -4.233 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 7 . 868 . 1 1 2 CYS N N -1.855 -5.499 -1.369 . . . 1.0 . . . . . . . . . . . . A . 5 CYS N . . . . . . . . . c34319_6hvb 1 . 7 . 869 . 1 1 2 CYS O O -3.742 -3.334 -2.089 . . . 1.0 . . . . . . . . . . . . A . 5 CYS O . . . . . . . . . c34319_6hvb 1 . 7 . 870 . 1 1 2 CYS SG S 0.150 -5.867 -3.692 . . . 1.0 . . . . . . . . . . . . A . 5 CYS SG . . . . . . . . . c34319_6hvb 1 . 7 . 871 . 1 1 3 PHE C C -2.035 0.471 -1.099 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34319_6hvb 1 . 7 . 872 . 1 1 3 PHE CA C -2.795 -0.899 -0.943 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34319_6hvb 1 . 7 . 873 . 1 1 3 PHE CB C -3.010 -1.290 0.556 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34319_6hvb 1 . 7 . 874 . 1 1 3 PHE CD1 C -3.059 0.615 2.243 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34319_6hvb 1 . 7 . 875 . 1 1 3 PHE CD2 C -5.159 -0.161 1.335 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34319_6hvb 1 . 7 . 876 . 1 1 3 PHE CE1 C -3.735 1.590 2.973 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34319_6hvb 1 . 7 . 877 . 1 1 3 PHE CE2 C -5.834 0.814 2.068 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34319_6hvb 1 . 7 . 878 . 1 1 3 PHE CG C -3.768 -0.261 1.412 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34319_6hvb 1 . 7 . 879 . 1 1 3 PHE CZ C -5.120 1.690 2.884 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34319_6hvb 1 . 7 . 880 . 1 1 3 PHE H H -0.979 -1.935 -1.696 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34319_6hvb 1 . 7 . 881 . 1 1 3 PHE HA H -3.792 -0.842 -1.416 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34319_6hvb 1 . 7 . 882 . 1 1 3 PHE HB2 H -3.550 -2.256 0.606 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34319_6hvb 1 . 7 . 883 . 1 1 3 PHE HB3 H -2.030 -1.516 1.022 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34319_6hvb 1 . 7 . 884 . 1 1 3 PHE HD1 H -1.983 0.545 2.313 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34319_6hvb 1 . 7 . 885 . 1 1 3 PHE HD2 H -5.720 -0.838 0.704 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34319_6hvb 1 . 7 . 886 . 1 1 3 PHE HE1 H -3.185 2.266 3.612 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34319_6hvb 1 . 7 . 887 . 1 1 3 PHE HE2 H -6.910 0.889 2.005 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34319_6hvb 1 . 7 . 888 . 1 1 3 PHE HZ H -5.644 2.445 3.453 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34319_6hvb 1 . 7 . 889 . 1 1 3 PHE N N -2.007 -1.975 -1.603 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34319_6hvb 1 . 7 . 890 . 1 1 3 PHE O O -0.936 0.561 -0.536 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34319_6hvb 1 . 7 . 891 . 1 1 4 . C C -0.460 2.947 -2.339 . . . 1.0 . . . . . . . . . . . . A . 7 E9M C . . . . . . . . . c34319_6hvb 1 . 7 . 892 . 1 1 4 . CA C -1.875 2.926 -1.655 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CA . . . . . . . . . c34319_6hvb 1 . 7 . 893 . 1 1 4 . CB C -2.015 3.453 -0.183 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CB . . . . . . . . . c34319_6hvb 1 . 7 . 894 . 1 1 4 . CD1 C -1.504 6.012 -0.694 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD1 . . . . . . . . . c34319_6hvb 1 . 7 . 895 . 1 1 4 . CD2 C -1.048 5.313 1.370 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD2 . . . . . . . . . c34319_6hvb 1 . 7 . 896 . 1 1 4 . CE2 C -0.689 6.678 1.238 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE2 . . . . . . . . . c34319_6hvb 1 . 7 . 897 . 1 1 4 . CE3 C -0.867 4.639 2.604 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE3 . . . . . . . . . c34319_6hvb 1 . 7 . 898 . 1 1 4 . CG C -1.554 4.882 0.155 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CG . . . . . . . . . c34319_6hvb 1 . 7 . 899 . 1 1 4 . CH2 C 0.025 6.699 3.551 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CH2 . . . . . . . . . c34319_6hvb 1 . 7 . 900 . 1 1 4 . CN2 C -3.841 1.487 -2.487 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CN2 . . . . . . . . . c34319_6hvb 1 . 7 . 901 . 1 1 4 . CZ2 C -0.143 7.377 2.341 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ2 . . . . . . . . . c34319_6hvb 1 . 7 . 902 . 1 1 4 . CZ3 C -0.333 5.350 3.680 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ3 . . . . . . . . . c34319_6hvb 1 . 7 . 903 . 1 1 4 . HA H -2.449 3.646 -2.266 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HA . . . . . . . . . c34319_6hvb 1 . 7 . 904 . 1 1 4 . HB2 H -3.059 3.334 0.140 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB2 . . . . . . . . . c34319_6hvb 1 . 7 . 905 . 1 1 4 . HB3 H -1.474 2.758 0.484 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB3 . . . . . . . . . c34319_6hvb 1 . 7 . 906 . 1 1 4 . HD1 H -1.824 6.012 -1.727 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HD1 . . . . . . . . . c34319_6hvb 1 . 7 . 907 . 1 1 4 . HE1 H -0.822 8.083 -0.407 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE1 . . . . . . . . . c34319_6hvb 1 . 7 . 908 . 1 1 4 . HE3 H -1.153 3.601 2.714 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE3 . . . . . . . . . c34319_6hvb 1 . 7 . 909 . 1 1 4 . HH2 H 0.425 7.227 4.404 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HH2 . . . . . . . . . c34319_6hvb 1 . 7 . 910 . 1 1 4 . HN1 H -3.844 0.646 -3.208 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN1 . . . . . . . . . c34319_6hvb 1 . 7 . 911 . 1 1 4 . HN2 H -4.694 1.347 -1.794 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN2 . . . . . . . . . c34319_6hvb 1 . 7 . 912 . 1 1 4 . HN3 H -4.062 2.394 -3.082 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN3 . . . . . . . . . c34319_6hvb 1 . 7 . 913 . 1 1 4 . HZ2 H 0.123 8.420 2.250 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ2 . . . . . . . . . c34319_6hvb 1 . 7 . 914 . 1 1 4 . HZ3 H -0.203 4.856 4.633 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ3 . . . . . . . . . c34319_6hvb 1 . 7 . 915 . 1 1 4 . N N -2.553 1.575 -1.748 . . . 1.0 . . . . . . . . . . . . A . 7 E9M N . . . . . . . . . c34319_6hvb 1 . 7 . 916 . 1 1 4 . NE1 N -0.953 7.133 -0.041 . . . 1.0 . . . . . . . . . . . . A . 7 E9M NE1 . . . . . . . . . c34319_6hvb 1 . 7 . 917 . 1 1 4 . O O -0.352 2.738 -3.549 . . . 1.0 . . . . . . . . . . . . A . 7 E9M O . . . . . . . . . c34319_6hvb 1 . 7 . 918 . 1 1 5 LYS C C 2.679 1.641 -1.329 . . . 1.0 . . . . . . . . . . . . A . 8 LYS C . . . . . . . . . c34319_6hvb 1 . 7 . 919 . 1 1 5 LYS CA C 2.018 2.911 -1.979 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CA . . . . . . . . . c34319_6hvb 1 . 7 . 920 . 1 1 5 LYS CB C 2.809 4.243 -1.798 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CB . . . . . . . . . c34319_6hvb 1 . 7 . 921 . 1 1 5 LYS CD C 3.461 4.324 0.742 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CD . . . . . . . . . c34319_6hvb 1 . 7 . 922 . 1 1 5 LYS CE C 3.476 5.228 1.989 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CE . . . . . . . . . c34319_6hvb 1 . 7 . 923 . 1 1 5 LYS CG C 2.772 5.019 -0.451 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CG . . . . . . . . . c34319_6hvb 1 . 7 . 924 . 1 1 5 LYS H H 0.379 3.413 -0.597 . . . 1.0 . . . . . . . . . . . . A . 8 LYS H . . . . . . . . . c34319_6hvb 1 . 7 . 925 . 1 1 5 LYS HA H 2.053 2.686 -3.064 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HA . . . . . . . . . c34319_6hvb 1 . 7 . 926 . 1 1 5 LYS HB2 H 3.861 4.060 -2.075 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB2 . . . . . . . . . c34319_6hvb 1 . 7 . 927 . 1 1 5 LYS HB3 H 2.450 4.938 -2.583 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB3 . . . . . . . . . c34319_6hvb 1 . 7 . 928 . 1 1 5 LYS HD2 H 2.946 3.368 0.963 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD2 . . . . . . . . . c34319_6hvb 1 . 7 . 929 . 1 1 5 LYS HD3 H 4.492 4.039 0.446 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD3 . . . . . . . . . c34319_6hvb 1 . 7 . 930 . 1 1 5 LYS HE2 H 3.930 6.213 1.738 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE2 . . . . . . . . . c34319_6hvb 1 . 7 . 931 . 1 1 5 LYS HE3 H 2.433 5.463 2.300 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE3 . . . . . . . . . c34319_6hvb 1 . 7 . 932 . 1 1 5 LYS HG2 H 3.254 5.999 -0.627 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG2 . . . . . . . . . c34319_6hvb 1 . 7 . 933 . 1 1 5 LYS HG3 H 1.725 5.275 -0.195 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG3 . . . . . . . . . c34319_6hvb 1 . 7 . 934 . 1 1 5 LYS HZ1 H 3.741 3.748 3.488 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ1 . . . . . . . . . c34319_6hvb 1 . 7 . 935 . 1 1 5 LYS HZ2 H 5.147 4.230 2.797 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ2 . . . . . . . . . c34319_6hvb 1 . 7 . 936 . 1 1 5 LYS HZ3 H 4.395 5.190 3.901 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ3 . . . . . . . . . c34319_6hvb 1 . 7 . 937 . 1 1 5 LYS N N 0.612 3.174 -1.564 . . . 1.0 . . . . . . . . . . . . A . 8 LYS N . . . . . . . . . c34319_6hvb 1 . 7 . 938 . 1 1 5 LYS NZ N 4.226 4.575 3.094 . . . 1.0 . . . . . . . . . . . . A . 8 LYS NZ . . . . . . . . . c34319_6hvb 1 . 7 . 939 . 1 1 5 LYS O O 3.904 1.581 -1.184 . . . 1.0 . . . . . . . . . . . . A . 8 LYS O . . . . . . . . . c34319_6hvb 1 . 7 . 940 . 1 1 6 TYR C C 1.986 -1.845 -1.449 . . . 1.0 . . . . . . . . . . . . A . 9 TYR C . . . . . . . . . c34319_6hvb 1 . 7 . 941 . 1 1 6 TYR CA C 2.376 -0.695 -0.468 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CA . . . . . . . . . c34319_6hvb 1 . 7 . 942 . 1 1 6 TYR CB C 1.708 -0.953 0.912 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CB . . . . . . . . . c34319_6hvb 1 . 7 . 943 . 1 1 6 TYR CD1 C 1.345 1.089 2.389 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD1 . . . . . . . . . c34319_6hvb 1 . 7 . 944 . 1 1 6 TYR CD2 C 3.304 -0.273 2.777 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD2 . . . . . . . . . c34319_6hvb 1 . 7 . 945 . 1 1 6 TYR CE1 C 1.740 1.944 3.414 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE1 . . . . . . . . . c34319_6hvb 1 . 7 . 946 . 1 1 6 TYR CE2 C 3.695 0.585 3.803 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE2 . . . . . . . . . c34319_6hvb 1 . 7 . 947 . 1 1 6 TYR CG C 2.129 -0.023 2.060 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CG . . . . . . . . . c34319_6hvb 1 . 7 . 948 . 1 1 6 TYR CZ C 2.914 1.693 4.116 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CZ . . . . . . . . . c34319_6hvb 1 . 7 . 949 . 1 1 6 TYR H H 0.876 0.829 -0.939 . . . 1.0 . . . . . . . . . . . . A . 9 TYR H . . . . . . . . . c34319_6hvb 1 . 7 . 950 . 1 1 6 TYR HA H 3.477 -0.684 -0.334 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HA . . . . . . . . . c34319_6hvb 1 . 7 . 951 . 1 1 6 TYR HB2 H 0.605 -0.942 0.800 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB2 . . . . . . . . . c34319_6hvb 1 . 7 . 952 . 1 1 6 TYR HB3 H 1.915 -1.993 1.213 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB3 . . . . . . . . . c34319_6hvb 1 . 7 . 953 . 1 1 6 TYR HD1 H 0.435 1.295 1.842 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD1 . . . . . . . . . c34319_6hvb 1 . 7 . 954 . 1 1 6 TYR HD2 H 3.920 -1.127 2.535 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD2 . . . . . . . . . c34319_6hvb 1 . 7 . 955 . 1 1 6 TYR HE1 H 1.135 2.800 3.668 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE1 . . . . . . . . . c34319_6hvb 1 . 7 . 956 . 1 1 6 TYR HE2 H 4.610 0.388 4.342 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE2 . . . . . . . . . c34319_6hvb 1 . 7 . 957 . 1 1 6 TYR HH H 3.810 2.074 5.753 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HH . . . . . . . . . c34319_6hvb 1 . 7 . 958 . 1 1 6 TYR N N 1.886 0.607 -0.990 . . . 1.0 . . . . . . . . . . . . A . 9 TYR N . . . . . . . . . c34319_6hvb 1 . 7 . 959 . 1 1 6 TYR O O 0.853 -1.894 -1.941 . . . 1.0 . . . . . . . . . . . . A . 9 TYR O . . . . . . . . . c34319_6hvb 1 . 7 . 960 . 1 1 6 TYR OH O 3.325 2.569 5.084 . . . 1.0 . . . . . . . . . . . . A . 9 TYR OH . . . . . . . . . c34319_6hvb 1 . 7 . 961 . 1 1 7 CYS C C 3.292 -5.309 -1.779 . . . 1.0 . . . . . . . . . . . . A . 10 CYS C . . . . . . . . . c34319_6hvb 1 . 7 . 962 . 1 1 7 CYS CA C 2.536 -4.084 -2.377 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CA . . . . . . . . . c34319_6hvb 1 . 7 . 963 . 1 1 7 CYS CB C 2.647 -3.904 -3.911 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CB . . . . . . . . . c34319_6hvb 1 . 7 . 964 . 1 1 7 CYS H H 3.793 -2.687 -1.208 . . . 1.0 . . . . . . . . . . . . A . 10 CYS H . . . . . . . . . c34319_6hvb 1 . 7 . 965 . 1 1 7 CYS HA H 1.473 -4.295 -2.190 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HA . . . . . . . . . c34319_6hvb 1 . 7 . 966 . 1 1 7 CYS HB2 H 2.280 -2.906 -4.216 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 7 . 967 . 1 1 7 CYS HB3 H 3.699 -3.957 -4.249 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 7 . 968 . 1 1 7 CYS N N 2.894 -2.811 -1.683 . . . 1.0 . . . . . . . . . . . . A . 10 CYS N . . . . . . . . . c34319_6hvb 1 . 7 . 969 . 1 1 7 CYS O O 4.273 -5.800 -2.345 . . . 1.0 . . . . . . . . . . . . A . 10 CYS O . . . . . . . . . c34319_6hvb 1 . 7 . 970 . 1 1 7 CYS SG S 1.645 -5.119 -4.811 . . . 1.0 . . . . . . . . . . . . A . 10 CYS SG . . . . . . . . . c34319_6hvb 1 . 7 . 971 . 1 1 8 VAL C C 2.099 -7.725 0.666 . . . 1.0 . . . . . . . . . . . . A . 11 VAL C . . . . . . . . . c34319_6hvb 1 . 7 . 972 . 1 1 8 VAL CA C 3.334 -7.009 0.058 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CA . . . . . . . . . c34319_6hvb 1 . 7 . 973 . 1 1 8 VAL CB C 4.492 -6.758 1.092 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CB . . . . . . . . . c34319_6hvb 1 . 7 . 974 . 1 1 8 VAL CG1 C 5.859 -6.519 0.414 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG1 . . . . . . . . . c34319_6hvb 1 . 7 . 975 . 1 1 8 VAL CG2 C 4.256 -5.637 2.133 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG2 . . . . . . . . . c34319_6hvb 1 . 7 . 976 . 1 1 8 VAL H H 1.953 -5.355 -0.261 . . . 1.0 . . . . . . . . . . . . A . 11 VAL H . . . . . . . . . c34319_6hvb 1 . 7 . 977 . 1 1 8 VAL HA H 3.715 -7.717 -0.705 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HA . . . . . . . . . c34319_6hvb 1 . 7 . 978 . 1 1 8 VAL HB H 4.595 -7.700 1.664 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HB . . . . . . . . . c34319_6hvb 1 . 7 . 979 . 1 1 8 VAL HG11 H 6.684 -6.470 1.148 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG11 . . . . . . . . . c34319_6hvb 1 . 7 . 980 . 1 1 8 VAL HG12 H 6.110 -7.330 -0.296 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG12 . . . . . . . . . c34319_6hvb 1 . 7 . 981 . 1 1 8 VAL HG13 H 5.873 -5.574 -0.161 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG13 . . . . . . . . . c34319_6hvb 1 . 7 . 982 . 1 1 8 VAL HG21 H 5.072 -5.580 2.876 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG21 . . . . . . . . . c34319_6hvb 1 . 7 . 983 . 1 1 8 VAL HG22 H 4.170 -4.643 1.655 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG22 . . . . . . . . . c34319_6hvb 1 . 7 . 984 . 1 1 8 VAL HG23 H 3.321 -5.804 2.698 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG23 . . . . . . . . . c34319_6hvb 1 . 7 . 985 . 1 1 8 VAL N N 2.811 -5.790 -0.618 . . . 1.0 . . . . . . . . . . . . A . 11 VAL N . . . . . . . . . c34319_6hvb 1 . 7 . 986 . 1 1 8 VAL O O 1.540 -7.277 1.697 . . . 1.0 . . . . . . . . . . . . A . 11 VAL O . . . . . . . . . c34319_6hvb 1 . 7 . 987 . 1 1 8 VAL OXT O 1.621 -8.721 0.075 . . . 1.0 . . . . . . . . . . . . A . 11 VAL OXT . . . . . . . . . c34319_6hvb 1 . 8 . 988 . 1 1 1 ASP C C -1.272 -5.629 -0.028 . . . 1.0 . . . . . . . . . . . . A . 4 ASP C . . . . . . . . . c34319_6hvb 1 . 8 . 989 . 1 1 1 ASP CA C -1.844 -6.782 0.857 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CA . . . . . . . . . c34319_6hvb 1 . 8 . 990 . 1 1 1 ASP CB C -3.174 -6.371 1.540 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CB . . . . . . . . . c34319_6hvb 1 . 8 . 991 . 1 1 1 ASP CG C -3.899 -7.494 2.286 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CG . . . . . . . . . c34319_6hvb 1 . 8 . 992 . 1 1 1 ASP H1 H -1.466 -7.825 2.571 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H1 . . . . . . . . . c34319_6hvb 1 . 8 . 993 . 1 1 1 ASP H2 H -0.044 -7.699 1.603 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H2 . . . . . . . . . c34319_6hvb 1 . 8 . 994 . 1 1 1 ASP H3 H -0.606 -6.406 2.498 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H3 . . . . . . . . . c34319_6hvb 1 . 8 . 995 . 1 1 1 ASP HA H -2.026 -7.663 0.207 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HA . . . . . . . . . c34319_6hvb 1 . 8 . 996 . 1 1 1 ASP HB2 H -3.012 -5.532 2.243 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB2 . . . . . . . . . c34319_6hvb 1 . 8 . 997 . 1 1 1 ASP HB3 H -3.868 -5.969 0.779 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB3 . . . . . . . . . c34319_6hvb 1 . 8 . 998 . 1 1 1 ASP N N -0.926 -7.200 1.941 . . . 1.0 . . . . . . . . . . . . A . 4 ASP N . . . . . . . . . c34319_6hvb 1 . 8 . 999 . 1 1 1 ASP O O -0.429 -4.841 0.420 . . . 1.0 . . . . . . . . . . . . A . 4 ASP O . . . . . . . . . c34319_6hvb 1 . 8 . 1000 . 1 1 1 ASP OD1 O -3.242 -8.157 3.119 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD1 . . . . . . . . . c34319_6hvb 1 . 8 . 1001 . 1 1 1 ASP OD2 O -5.098 -7.721 2.035 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD2 . . . . . . . . . c34319_6hvb 1 . 8 . 1002 . 1 1 2 CYS C C -2.526 -3.186 -1.975 . . . 1.0 . . . . . . . . . . . . A . 5 CYS C . . . . . . . . . c34319_6hvb 1 . 8 . 1003 . 1 1 2 CYS CA C -1.476 -4.327 -2.133 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CA . . . . . . . . . c34319_6hvb 1 . 8 . 1004 . 1 1 2 CYS CB C -1.266 -4.806 -3.577 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CB . . . . . . . . . c34319_6hvb 1 . 8 . 1005 . 1 1 2 CYS H H -2.434 -6.219 -1.580 . . . 1.0 . . . . . . . . . . . . A . 5 CYS H . . . . . . . . . c34319_6hvb 1 . 8 . 1006 . 1 1 2 CYS HA H -0.504 -3.920 -1.823 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HA . . . . . . . . . c34319_6hvb 1 . 8 . 1007 . 1 1 2 CYS HB2 H -2.173 -5.296 -3.974 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 8 . 1008 . 1 1 2 CYS HB3 H -1.056 -3.938 -4.228 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 8 . 1009 . 1 1 2 CYS N N -1.777 -5.496 -1.273 . . . 1.0 . . . . . . . . . . . . A . 5 CYS N . . . . . . . . . c34319_6hvb 1 . 8 . 1010 . 1 1 2 CYS O O -3.739 -3.382 -2.112 . . . 1.0 . . . . . . . . . . . . A . 5 CYS O . . . . . . . . . c34319_6hvb 1 . 8 . 1011 . 1 1 2 CYS SG S 0.151 -5.935 -3.638 . . . 1.0 . . . . . . . . . . . . A . 5 CYS SG . . . . . . . . . c34319_6hvb 1 . 8 . 1012 . 1 1 3 PHE C C -2.060 0.463 -1.138 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34319_6hvb 1 . 8 . 1013 . 1 1 3 PHE CA C -2.845 -0.899 -1.030 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34319_6hvb 1 . 8 . 1014 . 1 1 3 PHE CB C -3.194 -1.253 0.453 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34319_6hvb 1 . 8 . 1015 . 1 1 3 PHE CD1 C -5.478 -0.237 0.949 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34319_6hvb 1 . 8 . 1016 . 1 1 3 PHE CD2 C -3.541 0.703 2.047 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34319_6hvb 1 . 8 . 1017 . 1 1 3 PHE CE1 C -6.287 0.711 1.571 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34319_6hvb 1 . 8 . 1018 . 1 1 3 PHE CE2 C -4.352 1.650 2.667 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34319_6hvb 1 . 8 . 1019 . 1 1 3 PHE CG C -4.098 -0.242 1.177 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34319_6hvb 1 . 8 . 1020 . 1 1 3 PHE CZ C -5.724 1.655 2.426 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34319_6hvb 1 . 8 . 1021 . 1 1 3 PHE H H -0.996 -1.954 -1.674 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34319_6hvb 1 . 8 . 1022 . 1 1 3 PHE HA H -3.797 -0.844 -1.590 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34319_6hvb 1 . 8 . 1023 . 1 1 3 PHE HB2 H -3.686 -2.245 0.488 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34319_6hvb 1 . 8 . 1024 . 1 1 3 PHE HB3 H -2.257 -1.406 1.025 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34319_6hvb 1 . 8 . 1025 . 1 1 3 PHE HD1 H -5.922 -0.968 0.287 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34319_6hvb 1 . 8 . 1026 . 1 1 3 PHE HD2 H -2.476 0.707 2.233 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34319_6hvb 1 . 8 . 1027 . 1 1 3 PHE HE1 H -7.353 0.713 1.391 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34319_6hvb 1 . 8 . 1028 . 1 1 3 PHE HE2 H -3.920 2.380 3.336 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34319_6hvb 1 . 8 . 1029 . 1 1 3 PHE HZ H -6.354 2.388 2.910 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34319_6hvb 1 . 8 . 1030 . 1 1 3 PHE N N -2.026 -1.999 -1.605 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34319_6hvb 1 . 8 . 1031 . 1 1 3 PHE O O -0.973 0.530 -0.551 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34319_6hvb 1 . 8 . 1032 . 1 1 4 . C C -0.444 2.966 -2.285 . . . 1.0 . . . . . . . . . . . . A . 7 E9M C . . . . . . . . . c34319_6hvb 1 . 8 . 1033 . 1 1 4 . CA C -1.875 2.930 -1.636 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CA . . . . . . . . . c34319_6hvb 1 . 8 . 1034 . 1 1 4 . CB C -2.047 3.432 -0.156 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CB . . . . . . . . . c34319_6hvb 1 . 8 . 1035 . 1 1 4 . CD1 C -1.292 5.947 -0.618 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD1 . . . . . . . . . c34319_6hvb 1 . 8 . 1036 . 1 1 4 . CD2 C -1.334 5.307 1.512 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD2 . . . . . . . . . c34319_6hvb 1 . 8 . 1037 . 1 1 4 . CE2 C -0.851 6.637 1.423 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE2 . . . . . . . . . c34319_6hvb 1 . 8 . 1038 . 1 1 4 . CE3 C -1.446 4.669 2.774 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE3 . . . . . . . . . c34319_6hvb 1 . 8 . 1039 . 1 1 4 . CG C -1.606 4.858 0.231 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CG . . . . . . . . . c34319_6hvb 1 . 8 . 1040 . 1 1 4 . CH2 C -0.585 6.690 3.827 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CH2 . . . . . . . . . c34319_6hvb 1 . 8 . 1041 . 1 1 4 . CN2 C -3.823 1.522 -2.556 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CN2 . . . . . . . . . c34319_6hvb 1 . 8 . 1042 . 1 1 4 . CZ2 C -0.472 7.335 2.593 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ2 . . . . . . . . . c34319_6hvb 1 . 8 . 1043 . 1 1 4 . CZ3 C -1.067 5.377 3.916 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ3 . . . . . . . . . c34319_6hvb 1 . 8 . 1044 . 1 1 4 . HA H -2.432 3.668 -2.243 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HA . . . . . . . . . c34319_6hvb 1 . 8 . 1045 . 1 1 4 . HB2 H -3.097 3.295 0.140 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB2 . . . . . . . . . c34319_6hvb 1 . 8 . 1046 . 1 1 4 . HB3 H -1.512 2.730 0.510 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB3 . . . . . . . . . c34319_6hvb 1 . 8 . 1047 . 1 1 4 . HD1 H -1.355 5.916 -1.697 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HD1 . . . . . . . . . c34319_6hvb 1 . 8 . 1048 . 1 1 4 . HE1 H -0.547 7.983 -0.250 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE1 . . . . . . . . . c34319_6hvb 1 . 8 . 1049 . 1 1 4 . HE3 H -1.820 3.659 2.851 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE3 . . . . . . . . . c34319_6hvb 1 . 8 . 1050 . 1 1 4 . HH2 H -0.310 7.217 4.730 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HH2 . . . . . . . . . c34319_6hvb 1 . 8 . 1051 . 1 1 4 . HN1 H -4.695 1.351 -1.896 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN1 . . . . . . . . . c34319_6hvb 1 . 8 . 1052 . 1 1 4 . HN2 H -4.032 2.450 -3.122 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN2 . . . . . . . . . c34319_6hvb 1 . 8 . 1053 . 1 1 4 . HN3 H -3.800 0.711 -3.310 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN3 . . . . . . . . . c34319_6hvb 1 . 8 . 1054 . 1 1 4 . HZ2 H -0.110 8.351 2.533 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ2 . . . . . . . . . c34319_6hvb 1 . 8 . 1055 . 1 1 4 . HZ3 H -1.157 4.908 4.885 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ3 . . . . . . . . . c34319_6hvb 1 . 8 . 1056 . 1 1 4 . N N -2.555 1.585 -1.777 . . . 1.0 . . . . . . . . . . . . A . 7 E9M N . . . . . . . . . c34319_6hvb 1 . 8 . 1057 . 1 1 4 . NE1 N -0.812 7.057 0.106 . . . 1.0 . . . . . . . . . . . . A . 7 E9M NE1 . . . . . . . . . c34319_6hvb 1 . 8 . 1058 . 1 1 4 . O O -0.298 2.782 -3.495 . . . 1.0 . . . . . . . . . . . . A . 7 E9M O . . . . . . . . . c34319_6hvb 1 . 8 . 1059 . 1 1 5 LYS C C 2.690 1.677 -1.409 . . . 1.0 . . . . . . . . . . . . A . 8 LYS C . . . . . . . . . c34319_6hvb 1 . 8 . 1060 . 1 1 5 LYS CA C 2.023 3.029 -1.858 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CA . . . . . . . . . c34319_6hvb 1 . 8 . 1061 . 1 1 5 LYS CB C 2.752 4.302 -1.331 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CB . . . . . . . . . c34319_6hvb 1 . 8 . 1062 . 1 1 5 LYS CD C 3.534 5.845 0.572 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CD . . . . . . . . . c34319_6hvb 1 . 8 . 1063 . 1 1 5 LYS CE C 3.476 6.247 2.059 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CE . . . . . . . . . c34319_6hvb 1 . 8 . 1064 . 1 1 5 LYS CG C 2.766 4.556 0.203 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CG . . . . . . . . . c34319_6hvb 1 . 8 . 1065 . 1 1 5 LYS H H 0.327 3.380 -0.504 . . . 1.0 . . . . . . . . . . . . A . 8 LYS H . . . . . . . . . c34319_6hvb 1 . 8 . 1066 . 1 1 5 LYS HA H 2.119 3.038 -2.963 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HA . . . . . . . . . c34319_6hvb 1 . 8 . 1067 . 1 1 5 LYS HB2 H 3.794 4.260 -1.694 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB2 . . . . . . . . . c34319_6hvb 1 . 8 . 1068 . 1 1 5 LYS HB3 H 2.323 5.187 -1.843 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB3 . . . . . . . . . c34319_6hvb 1 . 8 . 1069 . 1 1 5 LYS HD2 H 4.584 5.776 0.223 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD2 . . . . . . . . . c34319_6hvb 1 . 8 . 1070 . 1 1 5 LYS HD3 H 3.105 6.679 -0.020 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD3 . . . . . . . . . c34319_6hvb 1 . 8 . 1071 . 1 1 5 LYS HE2 H 3.844 7.293 2.157 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE2 . . . . . . . . . c34319_6hvb 1 . 8 . 1072 . 1 1 5 LYS HE3 H 2.419 6.293 2.406 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE3 . . . . . . . . . c34319_6hvb 1 . 8 . 1073 . 1 1 5 LYS HG2 H 1.727 4.630 0.579 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG2 . . . . . . . . . c34319_6hvb 1 . 8 . 1074 . 1 1 5 LYS HG3 H 3.201 3.678 0.719 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG3 . . . . . . . . . c34319_6hvb 1 . 8 . 1075 . 1 1 5 LYS HZ1 H 5.107 4.961 2.420 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ1 . . . . . . . . . c34319_6hvb 1 . 8 . 1076 . 1 1 5 LYS HZ2 H 4.641 5.777 3.772 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ2 . . . . . . . . . c34319_6hvb 1 . 8 . 1077 . 1 1 5 LYS HZ3 H 3.754 4.510 3.243 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ3 . . . . . . . . . c34319_6hvb 1 . 8 . 1078 . 1 1 5 LYS N N 0.596 3.194 -1.473 . . . 1.0 . . . . . . . . . . . . A . 8 LYS N . . . . . . . . . c34319_6hvb 1 . 8 . 1079 . 1 1 5 LYS NZ N 4.287 5.336 2.914 . . . 1.0 . . . . . . . . . . . . A . 8 LYS NZ . . . . . . . . . c34319_6hvb 1 . 8 . 1080 . 1 1 5 LYS O O 3.921 1.604 -1.329 . . . 1.0 . . . . . . . . . . . . A . 8 LYS O . . . . . . . . . c34319_6hvb 1 . 8 . 1081 . 1 1 6 TYR C C 1.996 -1.865 -1.450 . . . 1.0 . . . . . . . . . . . . A . 9 TYR C . . . . . . . . . c34319_6hvb 1 . 8 . 1082 . 1 1 6 TYR CA C 2.419 -0.658 -0.556 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CA . . . . . . . . . c34319_6hvb 1 . 8 . 1083 . 1 1 6 TYR CB C 1.812 -0.817 0.870 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CB . . . . . . . . . c34319_6hvb 1 . 8 . 1084 . 1 1 6 TYR CD1 C 3.380 0.595 2.320 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD1 . . . . . . . . . c34319_6hvb 1 . 8 . 1085 . 1 1 6 TYR CD2 C 1.017 1.094 2.352 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD2 . . . . . . . . . c34319_6hvb 1 . 8 . 1086 . 1 1 6 TYR CE1 C 3.614 1.658 3.191 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE1 . . . . . . . . . c34319_6hvb 1 . 8 . 1087 . 1 1 6 TYR CE2 C 1.252 2.146 3.234 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE2 . . . . . . . . . c34319_6hvb 1 . 8 . 1088 . 1 1 6 TYR CG C 2.080 0.309 1.890 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CG . . . . . . . . . c34319_6hvb 1 . 8 . 1089 . 1 1 6 TYR CZ C 2.549 2.432 3.645 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CZ . . . . . . . . . c34319_6hvb 1 . 8 . 1090 . 1 1 6 TYR H H 0.902 0.834 -1.029 . . . 1.0 . . . . . . . . . . . . A . 9 TYR H . . . . . . . . . c34319_6hvb 1 . 8 . 1091 . 1 1 6 TYR HA H 3.524 -0.642 -0.470 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HA . . . . . . . . . c34319_6hvb 1 . 8 . 1092 . 1 1 6 TYR HB2 H 0.720 -0.982 0.772 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB2 . . . . . . . . . c34319_6hvb 1 . 8 . 1093 . 1 1 6 TYR HB3 H 2.179 -1.762 1.297 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB3 . . . . . . . . . c34319_6hvb 1 . 8 . 1094 . 1 1 6 TYR HD1 H 4.213 0.004 1.969 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD1 . . . . . . . . . c34319_6hvb 1 . 8 . 1095 . 1 1 6 TYR HD2 H 0.007 0.896 2.021 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD2 . . . . . . . . . c34319_6hvb 1 . 8 . 1096 . 1 1 6 TYR HE1 H 4.621 1.871 3.521 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE1 . . . . . . . . . c34319_6hvb 1 . 8 . 1097 . 1 1 6 TYR HE2 H 0.425 2.736 3.593 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE2 . . . . . . . . . c34319_6hvb 1 . 8 . 1098 . 1 1 6 TYR HH H 1.994 3.599 5.037 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HH . . . . . . . . . c34319_6hvb 1 . 8 . 1099 . 1 1 6 TYR N N 1.910 0.613 -1.135 . . . 1.0 . . . . . . . . . . . . A . 9 TYR N . . . . . . . . . c34319_6hvb 1 . 8 . 1100 . 1 1 6 TYR O O 0.848 -1.927 -1.905 . . . 1.0 . . . . . . . . . . . . A . 9 TYR O . . . . . . . . . c34319_6hvb 1 . 8 . 1101 . 1 1 6 TYR OH O 2.778 3.484 4.489 . . . 1.0 . . . . . . . . . . . . A . 9 TYR OH . . . . . . . . . c34319_6hvb 1 . 8 . 1102 . 1 1 7 CYS C C 3.230 -5.373 -1.766 . . . 1.0 . . . . . . . . . . . . A . 10 CYS C . . . . . . . . . c34319_6hvb 1 . 8 . 1103 . 1 1 7 CYS CA C 2.516 -4.121 -2.355 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CA . . . . . . . . . c34319_6hvb 1 . 8 . 1104 . 1 1 7 CYS CB C 2.632 -3.954 -3.889 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CB . . . . . . . . . c34319_6hvb 1 . 8 . 1105 . 1 1 7 CYS H H 3.813 -2.710 -1.245 . . . 1.0 . . . . . . . . . . . . A . 10 CYS H . . . . . . . . . c34319_6hvb 1 . 8 . 1106 . 1 1 7 CYS HA H 1.450 -4.306 -2.180 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HA . . . . . . . . . c34319_6hvb 1 . 8 . 1107 . 1 1 7 CYS HB2 H 2.265 -2.958 -4.205 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 8 . 1108 . 1 1 7 CYS HB3 H 3.684 -4.012 -4.224 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 8 . 1109 . 1 1 7 CYS N N 2.890 -2.852 -1.663 . . . 1.0 . . . . . . . . . . . . A . 10 CYS N . . . . . . . . . c34319_6hvb 1 . 8 . 1110 . 1 1 7 CYS O O 4.255 -5.826 -2.284 . . . 1.0 . . . . . . . . . . . . A . 10 CYS O . . . . . . . . . c34319_6hvb 1 . 8 . 1111 . 1 1 7 CYS SG S 1.633 -5.182 -4.774 . . . 1.0 . . . . . . . . . . . . A . 10 CYS SG . . . . . . . . . c34319_6hvb 1 . 8 . 1112 . 1 1 8 VAL C C 1.645 -7.976 0.142 . . . 1.0 . . . . . . . . . . . . A . 11 VAL C . . . . . . . . . c34319_6hvb 1 . 8 . 1113 . 1 1 8 VAL CA C 3.012 -7.303 -0.197 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CA . . . . . . . . . c34319_6hvb 1 . 8 . 1114 . 1 1 8 VAL CB C 4.058 -7.290 0.981 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CB . . . . . . . . . c34319_6hvb 1 . 8 . 1115 . 1 1 8 VAL CG1 C 4.482 -8.714 1.411 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG1 . . . . . . . . . c34319_6hvb 1 . 8 . 1116 . 1 1 8 VAL CG2 C 5.359 -6.504 0.703 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG2 . . . . . . . . . c34319_6hvb 1 . 8 . 1117 . 1 1 8 VAL H H 1.765 -5.521 -0.400 . . . 1.0 . . . . . . . . . . . . A . 11 VAL H . . . . . . . . . c34319_6hvb 1 . 8 . 1118 . 1 1 8 VAL HA H 3.437 -7.902 -1.028 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HA . . . . . . . . . c34319_6hvb 1 . 8 . 1119 . 1 1 8 VAL HB H 3.563 -6.813 1.850 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HB . . . . . . . . . c34319_6hvb 1 . 8 . 1120 . 1 1 8 VAL HG11 H 5.166 -8.702 2.280 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG11 . . . . . . . . . c34319_6hvb 1 . 8 . 1121 . 1 1 8 VAL HG12 H 3.611 -9.325 1.714 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG12 . . . . . . . . . c34319_6hvb 1 . 8 . 1122 . 1 1 8 VAL HG13 H 4.987 -9.263 0.594 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG13 . . . . . . . . . c34319_6hvb 1 . 8 . 1123 . 1 1 8 VAL HG21 H 5.895 -6.898 -0.181 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG21 . . . . . . . . . c34319_6hvb 1 . 8 . 1124 . 1 1 8 VAL HG22 H 5.150 -5.438 0.501 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG22 . . . . . . . . . c34319_6hvb 1 . 8 . 1125 . 1 1 8 VAL HG23 H 6.057 -6.528 1.560 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG23 . . . . . . . . . c34319_6hvb 1 . 8 . 1126 . 1 1 8 VAL N N 2.659 -5.937 -0.684 . . . 1.0 . . . . . . . . . . . . A . 11 VAL N . . . . . . . . . c34319_6hvb 1 . 8 . 1127 . 1 1 8 VAL O O 1.347 -8.239 1.331 . . . 1.0 . . . . . . . . . . . . A . 11 VAL O . . . . . . . . . c34319_6hvb 1 . 8 . 1128 . 1 1 8 VAL OXT O 0.828 -8.211 -0.776 . . . 1.0 . . . . . . . . . . . . A . 11 VAL OXT . . . . . . . . . c34319_6hvb 1 . 9 . 1129 . 1 1 1 ASP C C -1.316 -5.805 -0.125 . . . 1.0 . . . . . . . . . . . . A . 4 ASP C . . . . . . . . . c34319_6hvb 1 . 9 . 1130 . 1 1 1 ASP CA C -1.977 -6.909 0.760 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CA . . . . . . . . . c34319_6hvb 1 . 9 . 1131 . 1 1 1 ASP CB C -2.692 -6.294 1.991 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CB . . . . . . . . . c34319_6hvb 1 . 9 . 1132 . 1 1 1 ASP CG C -3.496 -7.292 2.827 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CG . . . . . . . . . c34319_6hvb 1 . 9 . 1133 . 1 1 1 ASP H1 H -0.060 -7.543 1.512 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H1 . . . . . . . . . c34319_6hvb 1 . 9 . 1134 . 1 1 1 ASP H2 H -1.416 -8.370 2.089 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H2 . . . . . . . . . c34319_6hvb 1 . 9 . 1135 . 1 1 1 ASP H3 H -0.732 -8.645 0.565 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H3 . . . . . . . . . c34319_6hvb 1 . 9 . 1136 . 1 1 1 ASP HA H -2.747 -7.438 0.163 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HA . . . . . . . . . c34319_6hvb 1 . 9 . 1137 . 1 1 1 ASP HB2 H -1.971 -5.783 2.656 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB2 . . . . . . . . . c34319_6hvb 1 . 9 . 1138 . 1 1 1 ASP HB3 H -3.385 -5.496 1.660 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB3 . . . . . . . . . c34319_6hvb 1 . 9 . 1139 . 1 1 1 ASP N N -1.012 -7.927 1.242 . . . 1.0 . . . . . . . . . . . . A . 4 ASP N . . . . . . . . . c34319_6hvb 1 . 9 . 1140 . 1 1 1 ASP O O -0.323 -5.186 0.274 . . . 1.0 . . . . . . . . . . . . A . 4 ASP O . . . . . . . . . c34319_6hvb 1 . 9 . 1141 . 1 1 1 ASP OD1 O -2.905 -8.318 3.234 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD1 . . . . . . . . . c34319_6hvb 1 . 9 . 1142 . 1 1 1 ASP OD2 O -4.703 -7.072 3.049 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD2 . . . . . . . . . c34319_6hvb 1 . 9 . 1143 . 1 1 2 CYS C C -2.529 -3.168 -1.950 . . . 1.0 . . . . . . . . . . . . A . 5 CYS C . . . . . . . . . c34319_6hvb 1 . 9 . 1144 . 1 1 2 CYS CA C -1.514 -4.338 -2.121 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CA . . . . . . . . . c34319_6hvb 1 . 9 . 1145 . 1 1 2 CYS CB C -1.280 -4.784 -3.571 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CB . . . . . . . . . c34319_6hvb 1 . 9 . 1146 . 1 1 2 CYS H H -2.722 -6.070 -1.566 . . . 1.0 . . . . . . . . . . . . A . 5 CYS H . . . . . . . . . c34319_6hvb 1 . 9 . 1147 . 1 1 2 CYS HA H -0.535 -3.974 -1.771 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HA . . . . . . . . . c34319_6hvb 1 . 9 . 1148 . 1 1 2 CYS HB2 H -2.184 -5.249 -4.004 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 9 . 1149 . 1 1 2 CYS HB3 H -1.039 -3.905 -4.193 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 9 . 1150 . 1 1 2 CYS N N -1.898 -5.519 -1.309 . . . 1.0 . . . . . . . . . . . . A . 5 CYS N . . . . . . . . . c34319_6hvb 1 . 9 . 1151 . 1 1 2 CYS O O -3.748 -3.329 -2.065 . . . 1.0 . . . . . . . . . . . . A . 5 CYS O . . . . . . . . . c34319_6hvb 1 . 9 . 1152 . 1 1 2 CYS SG S 0.120 -5.934 -3.616 . . . 1.0 . . . . . . . . . . . . A . 5 CYS SG . . . . . . . . . c34319_6hvb 1 . 9 . 1153 . 1 1 3 PHE C C -1.990 0.461 -1.130 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34319_6hvb 1 . 9 . 1154 . 1 1 3 PHE CA C -2.759 -0.901 -0.943 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34319_6hvb 1 . 9 . 1155 . 1 1 3 PHE CB C -2.978 -1.267 0.562 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34319_6hvb 1 . 9 . 1156 . 1 1 3 PHE CD1 C -3.035 0.648 2.239 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34319_6hvb 1 . 9 . 1157 . 1 1 3 PHE CD2 C -5.127 -0.101 1.289 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34319_6hvb 1 . 9 . 1158 . 1 1 3 PHE CE1 C -3.712 1.636 2.950 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34319_6hvb 1 . 9 . 1159 . 1 1 3 PHE CE2 C -5.803 0.887 2.002 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34319_6hvb 1 . 9 . 1160 . 1 1 3 PHE CG C -3.738 -0.221 1.396 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34319_6hvb 1 . 9 . 1161 . 1 1 3 PHE CZ C -5.094 1.757 2.829 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34319_6hvb 1 . 9 . 1162 . 1 1 3 PHE H H -0.960 -1.977 -1.678 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34319_6hvb 1 . 9 . 1163 . 1 1 3 PHE HA H -3.762 -0.836 -1.405 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34319_6hvb 1 . 9 . 1164 . 1 1 3 PHE HB2 H -3.522 -2.230 0.630 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34319_6hvb 1 . 9 . 1165 . 1 1 3 PHE HB3 H -2.000 -1.486 1.034 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34319_6hvb 1 . 9 . 1166 . 1 1 3 PHE HD1 H -1.962 0.563 2.334 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34319_6hvb 1 . 9 . 1167 . 1 1 3 PHE HD2 H -5.682 -0.773 0.649 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34319_6hvb 1 . 9 . 1168 . 1 1 3 PHE HE1 H -3.168 2.307 3.599 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34319_6hvb 1 . 9 . 1169 . 1 1 3 PHE HE2 H -6.875 0.978 1.914 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34319_6hvb 1 . 9 . 1170 . 1 1 3 PHE HZ H -5.620 2.521 3.382 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34319_6hvb 1 . 9 . 1171 . 1 1 3 PHE N N -1.991 -1.996 -1.588 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34319_6hvb 1 . 9 . 1172 . 1 1 3 PHE O O -0.954 0.614 -0.470 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34319_6hvb 1 . 9 . 1173 . 1 1 4 . C C -0.404 3.016 -2.286 . . . 1.0 . . . . . . . . . . . . A . 7 E9M C . . . . . . . . . c34319_6hvb 1 . 9 . 1174 . 1 1 4 . CA C -1.885 2.894 -1.783 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CA . . . . . . . . . c34319_6hvb 1 . 9 . 1175 . 1 1 4 . CB C -2.244 3.454 -0.362 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CB . . . . . . . . . c34319_6hvb 1 . 9 . 1176 . 1 1 4 . CD1 C -2.000 6.044 -0.881 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD1 . . . . . . . . . c34319_6hvb 1 . 9 . 1177 . 1 1 4 . CD2 C -1.428 5.402 1.172 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD2 . . . . . . . . . c34319_6hvb 1 . 9 . 1178 . 1 1 4 . CE2 C -1.232 6.800 1.041 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE2 . . . . . . . . . c34319_6hvb 1 . 9 . 1179 . 1 1 4 . CE3 C -1.156 4.754 2.405 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE3 . . . . . . . . . c34319_6hvb 1 . 9 . 1180 . 1 1 4 . CG C -1.906 4.917 -0.033 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CG . . . . . . . . . c34319_6hvb 1 . 9 . 1181 . 1 1 4 . CH2 C -0.510 6.905 3.347 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CH2 . . . . . . . . . c34319_6hvb 1 . 9 . 1182 . 1 1 4 . CN2 C -3.616 1.305 -2.823 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CN2 . . . . . . . . . c34319_6hvb 1 . 9 . 1183 . 1 1 4 . CZ2 C -0.769 7.559 2.139 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ2 . . . . . . . . . c34319_6hvb 1 . 9 . 1184 . 1 1 4 . CZ3 C -0.701 5.522 3.477 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ3 . . . . . . . . . c34319_6hvb 1 . 9 . 1185 . 1 1 4 . HA H -2.429 3.555 -2.483 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HA . . . . . . . . . c34319_6hvb 1 . 9 . 1186 . 1 1 4 . HB2 H -3.312 3.282 -0.174 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB2 . . . . . . . . . c34319_6hvb 1 . 9 . 1187 . 1 1 4 . HB3 H -1.762 2.811 0.395 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB3 . . . . . . . . . c34319_6hvb 1 . 9 . 1188 . 1 1 4 . HD1 H -2.353 6.009 -1.902 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HD1 . . . . . . . . . c34319_6hvb 1 . 9 . 1189 . 1 1 4 . HE1 H -1.577 8.183 -0.594 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE1 . . . . . . . . . c34319_6hvb 1 . 9 . 1190 . 1 1 4 . HE3 H -1.317 3.690 2.515 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE3 . . . . . . . . . c34319_6hvb 1 . 9 . 1191 . 1 1 4 . HH2 H -0.171 7.477 4.199 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HH2 . . . . . . . . . c34319_6hvb 1 . 9 . 1192 . 1 1 4 . HN1 H -3.539 0.364 -3.400 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN1 . . . . . . . . . c34319_6hvb 1 . 9 . 1193 . 1 1 4 . HN2 H -4.569 1.284 -2.259 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN2 . . . . . . . . . c34319_6hvb 1 . 9 . 1194 . 1 1 4 . HN3 H -3.705 2.110 -3.577 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN3 . . . . . . . . . c34319_6hvb 1 . 9 . 1195 . 1 1 4 . HZ2 H -0.632 8.627 2.050 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ2 . . . . . . . . . c34319_6hvb 1 . 9 . 1196 . 1 1 4 . HZ3 H -0.505 5.046 4.427 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ3 . . . . . . . . . c34319_6hvb 1 . 9 . 1197 . 1 1 4 . N N -2.455 1.498 -1.912 . . . 1.0 . . . . . . . . . . . . A . 7 E9M N . . . . . . . . . c34319_6hvb 1 . 9 . 1198 . 1 1 4 . NE1 N -1.570 7.221 -0.235 . . . 1.0 . . . . . . . . . . . . A . 7 E9M NE1 . . . . . . . . . c34319_6hvb 1 . 9 . 1199 . 1 1 4 . O O -0.145 2.933 -3.488 . . . 1.0 . . . . . . . . . . . . A . 7 E9M O . . . . . . . . . c34319_6hvb 1 . 9 . 1200 . 1 1 5 LYS C C 2.622 1.640 -1.546 . . . 1.0 . . . . . . . . . . . . A . 8 LYS C . . . . . . . . . c34319_6hvb 1 . 9 . 1201 . 1 1 5 LYS CA C 2.013 3.088 -1.652 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CA . . . . . . . . . c34319_6hvb 1 . 9 . 1202 . 1 1 5 LYS CB C 2.732 4.031 -0.641 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CB . . . . . . . . . c34319_6hvb 1 . 9 . 1203 . 1 1 5 LYS CD C 3.166 6.455 0.270 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CD . . . . . . . . . c34319_6hvb 1 . 9 . 1204 . 1 1 5 LYS CE C 2.902 6.200 1.773 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CE . . . . . . . . . c34319_6hvb 1 . 9 . 1205 . 1 1 5 LYS CG C 2.398 5.545 -0.718 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CG . . . . . . . . . c34319_6hvb 1 . 9 . 1206 . 1 1 5 LYS H H 0.194 3.268 -0.411 . . . 1.0 . . . . . . . . . . . . A . 8 LYS H . . . . . . . . . c34319_6hvb 1 . 9 . 1207 . 1 1 5 LYS HA H 2.229 3.447 -2.679 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HA . . . . . . . . . c34319_6hvb 1 . 9 . 1208 . 1 1 5 LYS HB2 H 2.534 3.655 0.381 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB2 . . . . . . . . . c34319_6hvb 1 . 9 . 1209 . 1 1 5 LYS HB3 H 3.822 3.917 -0.782 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB3 . . . . . . . . . c34319_6hvb 1 . 9 . 1210 . 1 1 5 LYS HD2 H 4.249 6.456 0.032 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD2 . . . . . . . . . c34319_6hvb 1 . 9 . 1211 . 1 1 5 LYS HD3 H 2.854 7.495 0.046 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD3 . . . . . . . . . c34319_6hvb 1 . 9 . 1212 . 1 1 5 LYS HE2 H 2.940 7.160 2.334 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE2 . . . . . . . . . c34319_6hvb 1 . 9 . 1213 . 1 1 5 LYS HE3 H 1.859 5.840 1.920 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE3 . . . . . . . . . c34319_6hvb 1 . 9 . 1214 . 1 1 5 LYS HG2 H 2.589 5.899 -1.751 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG2 . . . . . . . . . c34319_6hvb 1 . 9 . 1215 . 1 1 5 LYS HG3 H 1.309 5.698 -0.578 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG3 . . . . . . . . . c34319_6hvb 1 . 9 . 1216 . 1 1 5 LYS HZ1 H 4.809 5.658 2.518 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ1 . . . . . . . . . c34319_6hvb 1 . 9 . 1217 . 1 1 5 LYS HZ2 H 3.593 4.772 3.208 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ2 . . . . . . . . . c34319_6hvb 1 . 9 . 1218 . 1 1 5 LYS HZ3 H 4.074 4.462 1.680 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ3 . . . . . . . . . c34319_6hvb 1 . 9 . 1219 . 1 1 5 LYS N N 0.554 3.196 -1.366 . . . 1.0 . . . . . . . . . . . . A . 8 LYS N . . . . . . . . . c34319_6hvb 1 . 9 . 1220 . 1 1 5 LYS NZ N 3.890 5.236 2.330 . . . 1.0 . . . . . . . . . . . . A . 8 LYS NZ . . . . . . . . . c34319_6hvb 1 . 9 . 1221 . 1 1 5 LYS O O 3.816 1.475 -1.812 . . . 1.0 . . . . . . . . . . . . A . 8 LYS O . . . . . . . . . c34319_6hvb 1 . 9 . 1222 . 1 1 6 TYR C C 1.984 -1.861 -1.469 . . . 1.0 . . . . . . . . . . . . A . 9 TYR C . . . . . . . . . c34319_6hvb 1 . 9 . 1223 . 1 1 6 TYR CA C 2.413 -0.654 -0.579 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CA . . . . . . . . . c34319_6hvb 1 . 9 . 1224 . 1 1 6 TYR CB C 1.862 -0.830 0.868 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CB . . . . . . . . . c34319_6hvb 1 . 9 . 1225 . 1 1 6 TYR CD1 C 1.391 1.298 2.196 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD1 . . . . . . . . . c34319_6hvb 1 . 9 . 1226 . 1 1 6 TYR CD2 C 3.525 0.209 2.509 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD2 . . . . . . . . . c34319_6hvb 1 . 9 . 1227 . 1 1 6 TYR CE1 C 1.781 2.310 3.069 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE1 . . . . . . . . . c34319_6hvb 1 . 9 . 1228 . 1 1 6 TYR CE2 C 3.909 1.220 3.388 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE2 . . . . . . . . . c34319_6hvb 1 . 9 . 1229 . 1 1 6 TYR CG C 2.266 0.244 1.901 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CG . . . . . . . . . c34319_6hvb 1 . 9 . 1230 . 1 1 6 TYR CZ C 3.039 2.272 3.662 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CZ . . . . . . . . . c34319_6hvb 1 . 9 . 1231 . 1 1 6 TYR H H 0.873 0.864 -0.905 . . . 1.0 . . . . . . . . . . . . A . 9 TYR H . . . . . . . . . c34319_6hvb 1 . 9 . 1232 . 1 1 6 TYR HA H 3.520 -0.616 -0.529 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HA . . . . . . . . . c34319_6hvb 1 . 9 . 1233 . 1 1 6 TYR HB2 H 0.756 -0.915 0.830 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB2 . . . . . . . . . c34319_6hvb 1 . 9 . 1234 . 1 1 6 TYR HB3 H 2.178 -1.815 1.246 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB3 . . . . . . . . . c34319_6hvb 1 . 9 . 1235 . 1 1 6 TYR HD1 H 0.416 1.342 1.731 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD1 . . . . . . . . . c34319_6hvb 1 . 9 . 1236 . 1 1 6 TYR HD2 H 4.214 -0.595 2.289 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD2 . . . . . . . . . c34319_6hvb 1 . 9 . 1237 . 1 1 6 TYR HE1 H 1.107 3.123 3.291 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE1 . . . . . . . . . c34319_6hvb 1 . 9 . 1238 . 1 1 6 TYR HE2 H 4.890 1.189 3.841 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE2 . . . . . . . . . c34319_6hvb 1 . 9 . 1239 . 1 1 6 TYR HH H 4.024 2.929 5.150 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HH . . . . . . . . . c34319_6hvb 1 . 9 . 1240 . 1 1 6 TYR N N 1.860 0.620 -1.108 . . . 1.0 . . . . . . . . . . . . A . 9 TYR N . . . . . . . . . c34319_6hvb 1 . 9 . 1241 . 1 1 6 TYR O O 0.829 -1.940 -1.903 . . . 1.0 . . . . . . . . . . . . A . 9 TYR O . . . . . . . . . c34319_6hvb 1 . 9 . 1242 . 1 1 6 TYR OH O 3.433 3.295 4.485 . . . 1.0 . . . . . . . . . . . . A . 9 TYR OH . . . . . . . . . c34319_6hvb 1 . 9 . 1243 . 1 1 7 CYS C C 3.262 -5.338 -1.724 . . . 1.0 . . . . . . . . . . . . A . 10 CYS C . . . . . . . . . c34319_6hvb 1 . 9 . 1244 . 1 1 7 CYS CA C 2.515 -4.123 -2.352 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CA . . . . . . . . . c34319_6hvb 1 . 9 . 1245 . 1 1 7 CYS CB C 2.622 -3.986 -3.890 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CB . . . . . . . . . c34319_6hvb 1 . 9 . 1246 . 1 1 7 CYS H H 3.813 -2.678 -1.291 . . . 1.0 . . . . . . . . . . . . A . 10 CYS H . . . . . . . . . c34319_6hvb 1 . 9 . 1247 . 1 1 7 CYS HA H 1.452 -4.321 -2.158 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HA . . . . . . . . . c34319_6hvb 1 . 9 . 1248 . 1 1 7 CYS HB2 H 2.258 -2.994 -4.223 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 9 . 1249 . 1 1 7 CYS HB3 H 3.674 -4.052 -4.230 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 9 . 1250 . 1 1 7 CYS N N 2.887 -2.833 -1.699 . . . 1.0 . . . . . . . . . . . . A . 10 CYS N . . . . . . . . . c34319_6hvb 1 . 9 . 1251 . 1 1 7 CYS O O 4.244 -5.845 -2.275 . . . 1.0 . . . . . . . . . . . . A . 10 CYS O . . . . . . . . . c34319_6hvb 1 . 9 . 1252 . 1 1 7 CYS SG S 1.617 -5.220 -4.757 . . . 1.0 . . . . . . . . . . . . A . 10 CYS SG . . . . . . . . . c34319_6hvb 1 . 9 . 1253 . 1 1 8 VAL C C 2.030 -7.713 0.741 . . . 1.0 . . . . . . . . . . . . A . 11 VAL C . . . . . . . . . c34319_6hvb 1 . 9 . 1254 . 1 1 8 VAL CA C 3.275 -7.014 0.136 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CA . . . . . . . . . c34319_6hvb 1 . 9 . 1255 . 1 1 8 VAL CB C 4.430 -6.762 1.174 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CB . . . . . . . . . c34319_6hvb 1 . 9 . 1256 . 1 1 8 VAL CG1 C 5.803 -6.544 0.504 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG1 . . . . . . . . . c34319_6hvb 1 . 9 . 1257 . 1 1 8 VAL CG2 C 4.197 -5.627 2.201 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG2 . . . . . . . . . c34319_6hvb 1 . 9 . 1258 . 1 1 8 VAL H H 1.918 -5.346 -0.209 . . . 1.0 . . . . . . . . . . . . A . 11 VAL H . . . . . . . . . c34319_6hvb 1 . 9 . 1259 . 1 1 8 VAL HA H 3.657 -7.733 -0.615 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HA . . . . . . . . . c34319_6hvb 1 . 9 . 1260 . 1 1 8 VAL HB H 4.520 -7.699 1.758 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HB . . . . . . . . . c34319_6hvb 1 . 9 . 1261 . 1 1 8 VAL HG11 H 6.623 -6.494 1.244 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG11 . . . . . . . . . c34319_6hvb 1 . 9 . 1262 . 1 1 8 VAL HG12 H 6.051 -7.365 -0.193 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG12 . . . . . . . . . c34319_6hvb 1 . 9 . 1263 . 1 1 8 VAL HG13 H 5.830 -5.606 -0.082 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG13 . . . . . . . . . c34319_6hvb 1 . 9 . 1264 . 1 1 8 VAL HG21 H 5.009 -5.569 2.950 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG21 . . . . . . . . . c34319_6hvb 1 . 9 . 1265 . 1 1 8 VAL HG22 H 4.124 -4.638 1.713 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG22 . . . . . . . . . c34319_6hvb 1 . 9 . 1266 . 1 1 8 VAL HG23 H 3.256 -5.778 2.762 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG23 . . . . . . . . . c34319_6hvb 1 . 9 . 1267 . 1 1 8 VAL N N 2.771 -5.797 -0.559 . . . 1.0 . . . . . . . . . . . . A . 11 VAL N . . . . . . . . . c34319_6hvb 1 . 9 . 1268 . 1 1 8 VAL O O 1.543 -8.707 0.154 . . . 1.0 . . . . . . . . . . . . A . 11 VAL O . . . . . . . . . c34319_6hvb 1 . 9 . 1269 . 1 1 8 VAL OXT O 1.474 -7.256 1.770 . . . 1.0 . . . . . . . . . . . . A . 11 VAL OXT . . . . . . . . . c34319_6hvb 1 . 10 . 1270 . 1 1 1 ASP C C -1.333 -6.054 -0.364 . . . 1.0 . . . . . . . . . . . . A . 4 ASP C . . . . . . . . . c34319_6hvb 1 . 10 . 1271 . 1 1 1 ASP CA C -1.968 -7.282 0.362 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CA . . . . . . . . . c34319_6hvb 1 . 10 . 1272 . 1 1 1 ASP CB C -2.604 -6.890 1.720 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CB . . . . . . . . . c34319_6hvb 1 . 10 . 1273 . 1 1 1 ASP CG C -3.410 -8.004 2.392 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CG . . . . . . . . . c34319_6hvb 1 . 10 . 1274 . 1 1 1 ASP H1 H -0.726 -8.944 -0.194 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H1 . . . . . . . . . c34319_6hvb 1 . 10 . 1275 . 1 1 1 ASP H2 H -0.051 -8.047 0.963 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H2 . . . . . . . . . c34319_6hvb 1 . 10 . 1276 . 1 1 1 ASP H3 H -1.394 -8.976 1.364 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H3 . . . . . . . . . c34319_6hvb 1 . 10 . 1277 . 1 1 1 ASP HA H -2.778 -7.695 -0.274 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HA . . . . . . . . . c34319_6hvb 1 . 10 . 1278 . 1 1 1 ASP HB2 H -1.834 -6.539 2.432 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB2 . . . . . . . . . c34319_6hvb 1 . 10 . 1279 . 1 1 1 ASP HB3 H -3.280 -6.025 1.580 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB3 . . . . . . . . . c34319_6hvb 1 . 10 . 1280 . 1 1 1 ASP N N -1.001 -8.377 0.614 . . . 1.0 . . . . . . . . . . . . A . 4 ASP N . . . . . . . . . c34319_6hvb 1 . 10 . 1281 . 1 1 1 ASP O O -0.309 -5.520 0.077 . . . 1.0 . . . . . . . . . . . . A . 4 ASP O . . . . . . . . . c34319_6hvb 1 . 10 . 1282 . 1 1 1 ASP OD1 O -2.847 -9.110 2.555 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD1 . . . . . . . . . c34319_6hvb 1 . 10 . 1283 . 1 1 1 ASP OD2 O -4.593 -7.791 2.721 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD2 . . . . . . . . . c34319_6hvb 1 . 10 . 1284 . 1 1 2 CYS C C -2.544 -3.200 -2.085 . . . 1.0 . . . . . . . . . . . . A . 5 CYS C . . . . . . . . . c34319_6hvb 1 . 10 . 1285 . 1 1 2 CYS CA C -1.513 -4.366 -2.187 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CA . . . . . . . . . c34319_6hvb 1 . 10 . 1286 . 1 1 2 CYS CB C -1.172 -4.763 -3.631 . . . 1.0 . . . . . . . . . . . . A . 5 CYS CB . . . . . . . . . c34319_6hvb 1 . 10 . 1287 . 1 1 2 CYS H H -2.795 -6.085 -1.775 . . . 1.0 . . . . . . . . . . . . A . 5 CYS H . . . . . . . . . c34319_6hvb 1 . 10 . 1288 . 1 1 2 CYS HA H -0.569 -4.009 -1.746 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HA . . . . . . . . . c34319_6hvb 1 . 10 . 1289 . 1 1 2 CYS HB2 H -2.041 -5.207 -4.147 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 10 . 1290 . 1 1 2 CYS HB3 H -0.883 -3.862 -4.200 . . . 1.0 . . . . . . . . . . . . A . 5 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 10 . 1291 . 1 1 2 CYS N N -1.960 -5.583 -1.463 . . . 1.0 . . . . . . . . . . . . A . 5 CYS N . . . . . . . . . c34319_6hvb 1 . 10 . 1292 . 1 1 2 CYS O O -3.748 -3.365 -2.302 . . . 1.0 . . . . . . . . . . . . A . 5 CYS O . . . . . . . . . c34319_6hvb 1 . 10 . 1293 . 1 1 2 CYS SG S 0.225 -5.913 -3.613 . . . 1.0 . . . . . . . . . . . . A . 5 CYS SG . . . . . . . . . c34319_6hvb 1 . 10 . 1294 . 1 1 3 PHE C C -2.062 0.459 -1.186 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34319_6hvb 1 . 10 . 1295 . 1 1 3 PHE CA C -2.865 -0.899 -1.170 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34319_6hvb 1 . 10 . 1296 . 1 1 3 PHE CB C -3.397 -1.227 0.264 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34319_6hvb 1 . 10 . 1297 . 1 1 3 PHE CD1 C -1.741 -2.633 1.615 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34319_6hvb 1 . 10 . 1298 . 1 1 3 PHE CD2 C -2.073 -0.332 2.263 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34319_6hvb 1 . 10 . 1299 . 1 1 3 PHE CE1 C -0.804 -2.786 2.632 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34319_6hvb 1 . 10 . 1300 . 1 1 3 PHE CE2 C -1.140 -0.487 3.287 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34319_6hvb 1 . 10 . 1301 . 1 1 3 PHE CG C -2.377 -1.403 1.416 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34319_6hvb 1 . 10 . 1302 . 1 1 3 PHE CZ C -0.505 -1.713 3.469 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34319_6hvb 1 . 10 . 1303 . 1 1 3 PHE H H -1.022 -2.027 -1.546 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34319_6hvb 1 . 10 . 1304 . 1 1 3 PHE HA H -3.744 -0.806 -1.833 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34319_6hvb 1 . 10 . 1305 . 1 1 3 PHE HB2 H -4.112 -0.436 0.534 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34319_6hvb 1 . 10 . 1306 . 1 1 3 PHE HB3 H -4.030 -2.134 0.209 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34319_6hvb 1 . 10 . 1307 . 1 1 3 PHE HD1 H -1.963 -3.473 0.972 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34319_6hvb 1 . 10 . 1308 . 1 1 3 PHE HD2 H -2.550 0.628 2.123 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34319_6hvb 1 . 10 . 1309 . 1 1 3 PHE HE1 H -0.309 -3.738 2.768 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34319_6hvb 1 . 10 . 1310 . 1 1 3 PHE HE2 H -0.904 0.345 3.936 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34319_6hvb 1 . 10 . 1311 . 1 1 3 PHE HZ H 0.224 -1.832 4.258 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34319_6hvb 1 . 10 . 1312 . 1 1 3 PHE N N -2.041 -2.019 -1.694 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34319_6hvb 1 . 10 . 1313 . 1 1 3 PHE O O -0.907 0.436 -0.742 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34319_6hvb 1 . 10 . 1314 . 1 1 4 . C C -0.509 3.049 -2.181 . . . 1.0 . . . . . . . . . . . . A . 7 E9M C . . . . . . . . . c34319_6hvb 1 . 10 . 1315 . 1 1 4 . CA C -1.851 2.969 -1.363 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CA . . . . . . . . . c34319_6hvb 1 . 10 . 1316 . 1 1 4 . CB C -1.821 3.254 0.182 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CB . . . . . . . . . c34319_6hvb 1 . 10 . 1317 . 1 1 4 . CD1 C -0.997 5.787 0.012 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD1 . . . . . . . . . c34319_6hvb 1 . 10 . 1318 . 1 1 4 . CD2 C -1.045 4.892 2.048 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CD2 . . . . . . . . . c34319_6hvb 1 . 10 . 1319 . 1 1 4 . CE2 C -0.541 6.214 2.122 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE2 . . . . . . . . . c34319_6hvb 1 . 10 . 1320 . 1 1 4 . CE3 C -1.195 4.114 3.227 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CE3 . . . . . . . . . c34319_6hvb 1 . 10 . 1321 . 1 1 4 . CG C -1.323 4.607 0.721 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CG . . . . . . . . . c34319_6hvb 1 . 10 . 1322 . 1 1 4 . CH2 C -0.326 5.986 4.521 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CH2 . . . . . . . . . c34319_6hvb 1 . 10 . 1323 . 1 1 4 . CN2 C -3.960 1.736 -2.189 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CN2 . . . . . . . . . c34319_6hvb 1 . 10 . 1324 . 1 1 4 . CZ2 C -0.177 6.766 3.371 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ2 . . . . . . . . . c34319_6hvb 1 . 10 . 1325 . 1 1 4 . CZ3 C -0.830 4.681 4.450 . . . 1.0 . . . . . . . . . . . . A . 7 E9M CZ3 . . . . . . . . . c34319_6hvb 1 . 10 . 1326 . 1 1 4 . HA H -2.447 3.794 -1.793 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HA . . . . . . . . . c34319_6hvb 1 . 10 . 1327 . 1 1 4 . HB2 H -2.826 3.076 0.594 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB2 . . . . . . . . . c34319_6hvb 1 . 10 . 1328 . 1 1 4 . HB3 H -1.213 2.469 0.667 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HB3 . . . . . . . . . c34319_6hvb 1 . 10 . 1329 . 1 1 4 . HD1 H -1.099 5.902 -1.060 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HD1 . . . . . . . . . c34319_6hvb 1 . 10 . 1330 . 1 1 4 . HE1 H -0.242 7.758 0.629 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE1 . . . . . . . . . c34319_6hvb 1 . 10 . 1331 . 1 1 4 . HE3 H -1.579 3.105 3.182 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HE3 . . . . . . . . . c34319_6hvb 1 . 10 . 1332 . 1 1 4 . HH2 H -0.059 6.400 5.483 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HH2 . . . . . . . . . c34319_6hvb 1 . 10 . 1333 . 1 1 4 . HN1 H -4.023 1.132 -3.114 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN1 . . . . . . . . . c34319_6hvb 1 . 10 . 1334 . 1 1 4 . HN2 H -4.737 1.371 -1.489 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN2 . . . . . . . . . c34319_6hvb 1 . 10 . 1335 . 1 1 4 . HN3 H -4.259 2.762 -2.475 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HN3 . . . . . . . . . c34319_6hvb 1 . 10 . 1336 . 1 1 4 . HZ2 H 0.200 7.776 3.436 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ2 . . . . . . . . . c34319_6hvb 1 . 10 . 1337 . 1 1 4 . HZ3 H -0.942 4.103 5.356 . . . 1.0 . . . . . . . . . . . . A . 7 E9M HZ3 . . . . . . . . . c34319_6hvb 1 . 10 . 1338 . 1 1 4 . N N -2.600 1.668 -1.587 . . . 1.0 . . . . . . . . . . . . A . 7 E9M N . . . . . . . . . c34319_6hvb 1 . 10 . 1339 . 1 1 4 . NE1 N -0.494 6.791 0.864 . . . 1.0 . . . . . . . . . . . . A . 7 E9M NE1 . . . . . . . . . c34319_6hvb 1 . 10 . 1340 . 1 1 4 . O O -0.523 2.976 -3.411 . . . 1.0 . . . . . . . . . . . . A . 7 E9M O . . . . . . . . . c34319_6hvb 1 . 10 . 1341 . 1 1 5 LYS C C 2.671 1.583 -1.705 . . . 1.0 . . . . . . . . . . . . A . 8 LYS C . . . . . . . . . c34319_6hvb 1 . 10 . 1342 . 1 1 5 LYS CA C 1.992 2.957 -2.071 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CA . . . . . . . . . c34319_6hvb 1 . 10 . 1343 . 1 1 5 LYS CB C 2.848 4.189 -1.649 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CB . . . . . . . . . c34319_6hvb 1 . 10 . 1344 . 1 1 5 LYS CD C 4.078 5.566 0.146 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CD . . . . . . . . . c34319_6hvb 1 . 10 . 1345 . 1 1 5 LYS CE C 4.433 5.676 1.639 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CE . . . . . . . . . c34319_6hvb 1 . 10 . 1346 . 1 1 5 LYS CG C 3.166 4.357 -0.138 . . . 1.0 . . . . . . . . . . . . A . 8 LYS CG . . . . . . . . . c34319_6hvb 1 . 10 . 1347 . 1 1 5 LYS H H 0.503 3.299 -0.488 . . . 1.0 . . . . . . . . . . . . A . 8 LYS H . . . . . . . . . c34319_6hvb 1 . 10 . 1348 . 1 1 5 LYS HA H 1.940 2.964 -3.178 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HA . . . . . . . . . c34319_6hvb 1 . 10 . 1349 . 1 1 5 LYS HB2 H 3.799 4.128 -2.204 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB2 . . . . . . . . . c34319_6hvb 1 . 10 . 1350 . 1 1 5 LYS HB3 H 2.367 5.111 -2.033 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HB3 . . . . . . . . . c34319_6hvb 1 . 10 . 1351 . 1 1 5 LYS HD2 H 5.000 5.476 -0.464 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD2 . . . . . . . . . c34319_6hvb 1 . 10 . 1352 . 1 1 5 LYS HD3 H 3.573 6.489 -0.206 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HD3 . . . . . . . . . c34319_6hvb 1 . 10 . 1353 . 1 1 5 LYS HE2 H 3.505 5.739 2.251 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE2 . . . . . . . . . c34319_6hvb 1 . 10 . 1354 . 1 1 5 LYS HE3 H 4.933 4.740 1.981 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HE3 . . . . . . . . . c34319_6hvb 1 . 10 . 1355 . 1 1 5 LYS HG2 H 2.222 4.456 0.435 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG2 . . . . . . . . . c34319_6hvb 1 . 10 . 1356 . 1 1 5 LYS HG3 H 3.639 3.428 0.243 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HG3 . . . . . . . . . c34319_6hvb 1 . 10 . 1357 . 1 1 5 LYS HZ1 H 6.181 6.807 1.329 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ1 . . . . . . . . . c34319_6hvb 1 . 10 . 1358 . 1 1 5 LYS HZ2 H 4.860 7.740 1.593 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ2 . . . . . . . . . c34319_6hvb 1 . 10 . 1359 . 1 1 5 LYS HZ3 H 5.589 6.972 2.854 . . . 1.0 . . . . . . . . . . . . A . 8 LYS HZ3 . . . . . . . . . c34319_6hvb 1 . 10 . 1360 . 1 1 5 LYS N N 0.636 3.184 -1.496 . . . 1.0 . . . . . . . . . . . . A . 8 LYS N . . . . . . . . . c34319_6hvb 1 . 10 . 1361 . 1 1 5 LYS NZ N 5.308 6.856 1.870 . . . 1.0 . . . . . . . . . . . . A . 8 LYS NZ . . . . . . . . . c34319_6hvb 1 . 10 . 1362 . 1 1 5 LYS O O 3.876 1.430 -1.928 . . . 1.0 . . . . . . . . . . . . A . 8 LYS O . . . . . . . . . c34319_6hvb 1 . 10 . 1363 . 1 1 6 TYR C C 2.025 -1.891 -1.217 . . . 1.0 . . . . . . . . . . . . A . 9 TYR C . . . . . . . . . c34319_6hvb 1 . 10 . 1364 . 1 1 6 TYR CA C 2.533 -0.604 -0.502 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CA . . . . . . . . . c34319_6hvb 1 . 10 . 1365 . 1 1 6 TYR CB C 2.094 -0.611 0.988 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CB . . . . . . . . . c34319_6hvb 1 . 10 . 1366 . 1 1 6 TYR CD1 C 3.942 0.593 2.280 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD1 . . . . . . . . . c34319_6hvb 1 . 10 . 1367 . 1 1 6 TYR CD2 C 1.729 1.562 2.270 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CD2 . . . . . . . . . c34319_6hvb 1 . 10 . 1368 . 1 1 6 TYR CE1 C 4.397 1.647 3.070 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE1 . . . . . . . . . c34319_6hvb 1 . 10 . 1369 . 1 1 6 TYR CE2 C 2.185 2.608 3.068 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CE2 . . . . . . . . . c34319_6hvb 1 . 10 . 1370 . 1 1 6 TYR CG C 2.603 0.543 1.875 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CG . . . . . . . . . c34319_6hvb 1 . 10 . 1371 . 1 1 6 TYR CZ C 3.516 2.649 3.468 . . . 1.0 . . . . . . . . . . . . A . 9 TYR CZ . . . . . . . . . c34319_6hvb 1 . 10 . 1372 . 1 1 6 TYR H H 0.947 0.821 -0.961 . . . 1.0 . . . . . . . . . . . . A . 9 TYR H . . . . . . . . . c34319_6hvb 1 . 10 . 1373 . 1 1 6 TYR HA H 3.642 -0.574 -0.539 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HA . . . . . . . . . c34319_6hvb 1 . 10 . 1374 . 1 1 6 TYR HB2 H 0.986 -0.667 1.032 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB2 . . . . . . . . . c34319_6hvb 1 . 10 . 1375 . 1 1 6 TYR HB3 H 2.414 -1.564 1.439 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HB3 . . . . . . . . . c34319_6hvb 1 . 10 . 1376 . 1 1 6 TYR HD1 H 4.631 -0.184 1.982 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD1 . . . . . . . . . c34319_6hvb 1 . 10 . 1377 . 1 1 6 TYR HD2 H 0.694 1.543 1.959 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HD2 . . . . . . . . . c34319_6hvb 1 . 10 . 1378 . 1 1 6 TYR HE1 H 5.430 1.682 3.385 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE1 . . . . . . . . . c34319_6hvb 1 . 10 . 1379 . 1 1 6 TYR HE2 H 1.508 3.392 3.366 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HE2 . . . . . . . . . c34319_6hvb 1 . 10 . 1380 . 1 1 6 TYR HH H 3.222 3.986 4.791 . . . 1.0 . . . . . . . . . . . . A . 9 TYR HH . . . . . . . . . c34319_6hvb 1 . 10 . 1381 . 1 1 6 TYR N N 1.944 0.602 -1.137 . . . 1.0 . . . . . . . . . . . . A . 9 TYR N . . . . . . . . . c34319_6hvb 1 . 10 . 1382 . 1 1 6 TYR O O 0.818 -2.053 -1.430 . . . 1.0 . . . . . . . . . . . . A . 9 TYR O . . . . . . . . . c34319_6hvb 1 . 10 . 1383 . 1 1 6 TYR OH O 3.958 3.679 4.255 . . . 1.0 . . . . . . . . . . . . A . 9 TYR OH . . . . . . . . . c34319_6hvb 1 . 10 . 1384 . 1 1 7 CYS C C 3.345 -5.315 -1.674 . . . 1.0 . . . . . . . . . . . . A . 10 CYS C . . . . . . . . . c34319_6hvb 1 . 10 . 1385 . 1 1 7 CYS CA C 2.553 -4.096 -2.236 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CA . . . . . . . . . c34319_6hvb 1 . 10 . 1386 . 1 1 7 CYS CB C 2.653 -3.896 -3.767 . . . 1.0 . . . . . . . . . . . . A . 10 CYS CB . . . . . . . . . c34319_6hvb 1 . 10 . 1387 . 1 1 7 CYS H H 3.901 -2.599 -1.311 . . . 1.0 . . . . . . . . . . . . A . 10 CYS H . . . . . . . . . c34319_6hvb 1 . 10 . 1388 . 1 1 7 CYS HA H 1.492 -4.313 -2.032 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HA . . . . . . . . . c34319_6hvb 1 . 10 . 1389 . 1 1 7 CYS HB2 H 2.208 -2.927 -4.065 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB2 . . . . . . . . . c34319_6hvb 1 . 10 . 1390 . 1 1 7 CYS HB3 H 3.706 -3.865 -4.104 . . . 1.0 . . . . . . . . . . . . A . 10 CYS HB3 . . . . . . . . . c34319_6hvb 1 . 10 . 1391 . 1 1 7 CYS N N 2.933 -2.821 -1.564 . . . 1.0 . . . . . . . . . . . . A . 10 CYS N . . . . . . . . . c34319_6hvb 1 . 10 . 1392 . 1 1 7 CYS O O 4.392 -5.698 -2.205 . . . 1.0 . . . . . . . . . . . . A . 10 CYS O . . . . . . . . . c34319_6hvb 1 . 10 . 1393 . 1 1 7 CYS SG S 1.760 -5.179 -4.681 . . . 1.0 . . . . . . . . . . . . A . 10 CYS SG . . . . . . . . . c34319_6hvb 1 . 10 . 1394 . 1 1 8 VAL C C 2.058 -8.001 0.314 . . . 1.0 . . . . . . . . . . . . A . 11 VAL C . . . . . . . . . c34319_6hvb 1 . 10 . 1395 . 1 1 8 VAL CA C 3.343 -7.201 -0.035 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CA . . . . . . . . . c34319_6hvb 1 . 10 . 1396 . 1 1 8 VAL CB C 4.331 -7.012 1.173 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CB . . . . . . . . . c34319_6hvb 1 . 10 . 1397 . 1 1 8 VAL CG1 C 4.823 -8.354 1.764 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG1 . . . . . . . . . c34319_6hvb 1 . 10 . 1398 . 1 1 8 VAL CG2 C 5.592 -6.180 0.842 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG2 . . . . . . . . . c34319_6hvb 1 . 10 . 1399 . 1 1 8 VAL H H 1.910 -5.572 -0.275 . . . 1.0 . . . . . . . . . . . . A . 11 VAL H . . . . . . . . . c34319_6hvb 1 . 10 . 1400 . 1 1 8 VAL HA H 3.863 -7.779 -0.824 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HA . . . . . . . . . c34319_6hvb 1 . 10 . 1401 . 1 1 8 VAL HB H 3.775 -6.481 1.971 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HB . . . . . . . . . c34319_6hvb 1 . 10 . 1402 . 1 1 8 VAL HG11 H 5.481 -8.209 2.641 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG11 . . . . . . . . . c34319_6hvb 1 . 10 . 1403 . 1 1 8 VAL HG12 H 3.976 -8.977 2.109 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG12 . . . . . . . . . c34319_6hvb 1 . 10 . 1404 . 1 1 8 VAL HG13 H 5.383 -8.955 1.023 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG13 . . . . . . . . . c34319_6hvb 1 . 10 . 1405 . 1 1 8 VAL HG21 H 6.261 -6.065 1.716 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG21 . . . . . . . . . c34319_6hvb 1 . 10 . 1406 . 1 1 8 VAL HG22 H 6.185 -6.636 0.026 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG22 . . . . . . . . . c34319_6hvb 1 . 10 . 1407 . 1 1 8 VAL HG23 H 5.329 -5.159 0.514 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG23 . . . . . . . . . c34319_6hvb 1 . 10 . 1408 . 1 1 8 VAL N N 2.826 -5.917 -0.588 . . . 1.0 . . . . . . . . . . . . A . 11 VAL N . . . . . . . . . c34319_6hvb 1 . 10 . 1409 . 1 1 8 VAL O O 1.433 -7.764 1.377 . . . 1.0 . . . . . . . . . . . . A . 11 VAL O . . . . . . . . . c34319_6hvb 1 . 10 . 1410 . 1 1 8 VAL OXT O 1.620 -8.847 -0.500 . . . 1.0 . . . . . . . . . . . . A . 11 VAL OXT . . . . . . . . . c34319_6hvb 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID c34319_6hvb _Constraint_stat_list.ID 1 loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID 1 6hvb.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 c34319_6hvb 1 1 6hvb.mr . . DYANA/DIANA 2 distance NOE simple 72 c34319_6hvb 1 1 6hvb.mr . . 'MR format' 3 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 c34319_6hvb 1 stop_ save_ save_DYANA/DIANA_distance_constraints_2 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode DYANA/DIANA_distance_constraints_2 _Gen_dist_constraint_list.Entry_ID c34319_6hvb _Gen_dist_constraint_list.ID 1 _Gen_dist_constraint_list.Constraint_type NOE _Gen_dist_constraint_list.Details 'Generated by Wattos' _Gen_dist_constraint_list.Constraint_file_ID 1 _Gen_dist_constraint_list.Block_ID 2 loop_ _Gen_dist_constraint_software.Software_ID _Gen_dist_constraint_software.Software_label _Gen_dist_constraint_software.Method_ID _Gen_dist_constraint_software.Method_label _Gen_dist_constraint_software.Entry_ID _Gen_dist_constraint_software.Gen_dist_constraint_list_ID . . . . c34319_6hvb 1 stop_ loop_ _Gen_dist_constraint.ID _Gen_dist_constraint.Member_ID _Gen_dist_constraint.Member_logic_code _Gen_dist_constraint.Assembly_atom_ID_1 _Gen_dist_constraint.Entity_assembly_ID_1 _Gen_dist_constraint.Entity_ID_1 _Gen_dist_constraint.Comp_index_ID_1 _Gen_dist_constraint.Seq_ID_1 _Gen_dist_constraint.Comp_ID_1 _Gen_dist_constraint.Atom_ID_1 _Gen_dist_constraint.Atom_type_1 _Gen_dist_constraint.Atom_isotope_number_1 _Gen_dist_constraint.Resonance_ID_1 _Gen_dist_constraint.Assembly_atom_ID_2 _Gen_dist_constraint.Entity_assembly_ID_2 _Gen_dist_constraint.Entity_ID_2 _Gen_dist_constraint.Comp_index_ID_2 _Gen_dist_constraint.Seq_ID_2 _Gen_dist_constraint.Comp_ID_2 _Gen_dist_constraint.Atom_ID_2 _Gen_dist_constraint.Atom_type_2 _Gen_dist_constraint.Atom_isotope_number_2 _Gen_dist_constraint.Resonance_ID_2 _Gen_dist_constraint.Intensity_val _Gen_dist_constraint.Intensity_lower_val_err _Gen_dist_constraint.Intensity_upper_val_err _Gen_dist_constraint.Distance_val _Gen_dist_constraint.Distance_lower_bound_val _Gen_dist_constraint.Distance_upper_bound_val _Gen_dist_constraint.Contribution_fractional_val _Gen_dist_constraint.Spectral_peak_ID _Gen_dist_constraint.Spectral_peak_list_ID _Gen_dist_constraint.PDB_record_ID_1 _Gen_dist_constraint.PDB_model_num_1 _Gen_dist_constraint.PDB_strand_ID_1 _Gen_dist_constraint.PDB_ins_code_1 _Gen_dist_constraint.PDB_residue_no_1 _Gen_dist_constraint.PDB_residue_name_1 _Gen_dist_constraint.PDB_atom_name_1 _Gen_dist_constraint.PDB_record_ID_2 _Gen_dist_constraint.PDB_model_num_2 _Gen_dist_constraint.PDB_strand_ID_2 _Gen_dist_constraint.PDB_ins_code_2 _Gen_dist_constraint.PDB_residue_no_2 _Gen_dist_constraint.PDB_residue_name_2 _Gen_dist_constraint.PDB_atom_name_2 _Gen_dist_constraint.Auth_entity_assembly_ID_1 _Gen_dist_constraint.Auth_asym_ID_1 _Gen_dist_constraint.Auth_chain_ID_1 _Gen_dist_constraint.Auth_seq_ID_1 _Gen_dist_constraint.Auth_comp_ID_1 _Gen_dist_constraint.Auth_atom_ID_1 _Gen_dist_constraint.Auth_alt_ID_1 _Gen_dist_constraint.Auth_atom_name_1 _Gen_dist_constraint.Auth_entity_assembly_ID_2 _Gen_dist_constraint.Auth_asym_ID_2 _Gen_dist_constraint.Auth_chain_ID_2 _Gen_dist_constraint.Auth_seq_ID_2 _Gen_dist_constraint.Auth_comp_ID_2 _Gen_dist_constraint.Auth_atom_ID_2 _Gen_dist_constraint.Auth_alt_ID_2 _Gen_dist_constraint.Auth_atom_name_2 _Gen_dist_constraint.Entry_ID _Gen_dist_constraint.Gen_dist_constraint_list_ID 1 1 . . 1 1 1 1 ASP HA H . . . 1 1 2 2 CYS H H . . . . . . . 2.80 . . . . . A . 4 ASP HA . . A . 5 CYS H . . . 4 ASP HA . . . . . 5 CYS HN . . c34319_6hvb 1 2 1 OR . 1 1 2 2 CYS H H . . . 1 1 1 1 ASP HB2 H . . . . . . . 4.61 . . . . . A . 5 CYS H . . A . 4 ASP HB2 . . . 5 CYS HN . . . . . 4 ASP QB . . c34319_6hvb 1 2 2 OR . 1 1 2 2 CYS H H . . . 1 1 1 1 ASP HB3 H . . . . . . . 4.61 . . . . . A . 5 CYS H . . A . 4 ASP HB3 . . . 5 CYS HN . . . . . 4 ASP QB . . c34319_6hvb 1 3 1 OR . 1 1 3 3 PHE QD H . . . 1 1 1 1 ASP HB2 H . . . . . . . 5.50 . . . . . A . 6 PHE QD . . A . 4 ASP HB2 . . . 6 PHE QD . . . . . 4 ASP QB . . c34319_6hvb 1 3 2 OR . 1 1 1 1 ASP HB3 H . . . 1 1 3 3 PHE QD H . . . . . . . 5.50 . . . . . A . 4 ASP HB3 . . A . 6 PHE QD . . . 4 ASP QB . . . . . 6 PHE QD . . c34319_6hvb 1 4 1 OR . 1 1 1 1 ASP HB2 H . . . 1 1 8 8 VAL MG1 H . . . . . . . 8.50 . . . . . A . 4 ASP HB2 . . A . 11 VAL MG1 . . . 4 ASP QB . . . . . 11 VAL QQG . . c34319_6hvb 1 4 2 OR . 1 1 1 1 ASP HB3 H . . . 1 1 8 8 VAL MG1 H . . . . . . . 8.50 . . . . . A . 4 ASP HB3 . . A . 11 VAL MG1 . . . 4 ASP QB . . . . . 11 VAL QQG . . c34319_6hvb 1 4 3 OR . 1 1 8 8 VAL MG2 H . . . 1 1 1 1 ASP HB2 H . . . . . . . 8.50 . . . . . A . 11 VAL MG2 . . A . 4 ASP HB2 . . . 11 VAL QQG . . . . . 4 ASP QB . . c34319_6hvb 1 4 4 OR . 1 1 1 1 ASP HB3 H . . . 1 1 8 8 VAL MG2 H . . . . . . . 8.50 . . . . . A . 4 ASP HB3 . . A . 11 VAL MG2 . . . 4 ASP QB . . . . . 11 VAL QQG . . c34319_6hvb 1 5 1 . . 1 1 2 2 CYS H H . . . 1 1 2 2 CYS HB2 H . . . . . . . 3.55 . . . . . A . 5 CYS H . . A . 5 CYS HB2 . . . 5 CYS HN . . . . . 5 CYS HB2 . . c34319_6hvb 1 6 1 . . 1 1 2 2 CYS H H . . . 1 1 2 2 CYS HB3 H . . . . . . . 3.55 . . . . . A . 5 CYS H . . A . 5 CYS HB3 . . . 5 CYS HN . . . . . 5 CYS HB3 . . c34319_6hvb 1 7 1 OR . 1 1 2 2 CYS H H . . . 1 1 2 2 CYS HB3 H . . . . . . . 3.04 . . . . . A . 5 CYS H . . A . 5 CYS HB3 . . . 5 CYS HN . . . . . 5 CYS QB . . c34319_6hvb 1 7 2 OR . 1 1 2 2 CYS H H . . . 1 1 2 2 CYS HB2 H . . . . . . . 3.04 . . . . . A . 5 CYS H . . A . 5 CYS HB2 . . . 5 CYS HN . . . . . 5 CYS QB . . c34319_6hvb 1 8 1 . . 1 1 2 2 CYS HA H . . . 1 1 3 3 PHE H H . . . . . . . 2.74 . . . . . A . 5 CYS HA . . A . 6 PHE H . . . 5 CYS HA . . . . . 6 PHE HN . . c34319_6hvb 1 9 1 . . 1 1 3 3 PHE QD H . . . 1 1 2 2 CYS HA H . . . . . . . 7.62 . . . . . A . 6 PHE QD . . A . 5 CYS HA . . . 6 PHE QD . . . . . 5 CYS HA . . c34319_6hvb 1 10 1 . . 1 1 2 2 CYS HA H . . . 1 1 7 7 CYS HA H . . . . . . . 2.86 . . . . . A . 5 CYS HA . . A . 10 CYS HA . . . 5 CYS HA . . . . . 10 CYS HA . . c34319_6hvb 1 11 1 . . 1 1 2 2 CYS HA H . . . 1 1 8 8 VAL H H . . . . . . . 3.55 . . . . . A . 5 CYS HA . . A . 11 VAL H . . . 5 CYS HA . . . . . 11 VAL HN . . c34319_6hvb 1 12 1 OR . 1 1 3 3 PHE H H . . . 1 1 2 2 CYS HB3 H . . . . . . . 3.10 . . . . . A . 6 PHE H . . A . 5 CYS HB3 . . . 6 PHE HN . . . . . 5 CYS QB . . c34319_6hvb 1 12 2 OR . 1 1 2 2 CYS HB2 H . . . 1 1 3 3 PHE H H . . . . . . . 3.10 . . . . . A . 5 CYS HB2 . . A . 6 PHE H . . . 5 CYS QB . . . . . 6 PHE HN . . c34319_6hvb 1 13 1 . . 1 1 3 3 PHE H H . . . 1 1 3 3 PHE HB2 H . . . . . . . 3.45 . . . . . A . 6 PHE H . . A . 6 PHE HB2 . . . 6 PHE HN . . . . . 6 PHE HB2 . . c34319_6hvb 1 14 1 . . 1 1 3 3 PHE H H . . . 1 1 3 3 PHE HB3 H . . . . . . . 3.45 . . . . . A . 6 PHE H . . A . 6 PHE HB3 . . . 6 PHE HN . . . . . 6 PHE HB3 . . c34319_6hvb 1 15 1 . . 1 1 3 3 PHE QD H . . . 1 1 3 3 PHE H H . . . . . . . 7.62 . . . . . A . 6 PHE QD . . A . 6 PHE H . . . 6 PHE QD . . . . . 6 PHE HN . . c34319_6hvb 1 16 1 . . 1 1 3 3 PHE H H . . . 1 1 6 6 TYR H H . . . . . . . 3.76 . . . . . A . 6 PHE H . . A . 9 TYR H . . . 6 PHE HN . . . . . 9 TYR HN . . c34319_6hvb 1 17 1 . . 1 1 3 3 PHE H H . . . 1 1 7 7 CYS HA H . . . . . . . 3.61 . . . . . A . 6 PHE H . . A . 10 CYS HA . . . 6 PHE HN . . . . . 10 CYS HA . . c34319_6hvb 1 18 1 . . 1 1 3 3 PHE QD H . . . 1 1 3 3 PHE HA H . . . . . . . 6.72 . . . . . A . 6 PHE QD . . A . 6 PHE HA . . . 6 PHE QD . . . . . 6 PHE HA . . c34319_6hvb 1 19 1 . . 1 1 5 5 LYS H H . . . 1 1 5 5 LYS HB2 H . . . . . . . 3.45 . . . . . A . 8 LYS H . . A . 8 LYS HB2 . . . 8 LYS HN . . . . . 8 LYS HB2 . . c34319_6hvb 1 20 1 . . 1 1 5 5 LYS H H . . . 1 1 5 5 LYS HB3 H . . . . . . . 3.45 . . . . . A . 8 LYS H . . A . 8 LYS HB3 . . . 8 LYS HN . . . . . 8 LYS HB3 . . c34319_6hvb 1 21 1 . . 1 1 5 5 LYS H H . . . 1 1 5 5 LYS HG2 H . . . . . . . 4.26 . . . . . A . 8 LYS H . . A . 8 LYS HG2 . . . 8 LYS HN . . . . . 8 LYS HG2 . . c34319_6hvb 1 22 1 . . 1 1 5 5 LYS H H . . . 1 1 5 5 LYS HG3 H . . . . . . . 4.26 . . . . . A . 8 LYS H . . A . 8 LYS HG3 . . . 8 LYS HN . . . . . 8 LYS HG3 . . c34319_6hvb 1 23 1 OR . 1 1 5 5 LYS H H . . . 1 1 5 5 LYS HG3 H . . . . . . . 3.49 . . . . . A . 8 LYS H . . A . 8 LYS HG3 . . . 8 LYS HN . . . . . 8 LYS QG . . c34319_6hvb 1 23 2 OR . 1 1 5 5 LYS H H . . . 1 1 5 5 LYS HG2 H . . . . . . . 3.49 . . . . . A . 8 LYS H . . A . 8 LYS HG2 . . . 8 LYS HN . . . . . 8 LYS QG . . c34319_6hvb 1 24 1 . . 1 1 6 6 TYR H H . . . 1 1 5 5 LYS H H . . . . . . . 3.24 . . . . . A . 9 TYR H . . A . 8 LYS H . . . 9 TYR HN . . . . . 8 LYS HN . . c34319_6hvb 1 25 1 . . 1 1 5 5 LYS H H . . . 1 1 6 6 TYR QD H . . . . . . . 7.64 . . . . . A . 8 LYS H . . A . 9 TYR QD . . . 8 LYS HN . . . . . 9 TYR QD . . c34319_6hvb 1 26 1 OR . 1 1 5 5 LYS HA H . . . 1 1 5 5 LYS HD2 H . . . . . . . 6.38 . . . . . A . 8 LYS HA . . A . 8 LYS HD2 . . . 8 LYS HA . . . . . 8 LYS QD . . c34319_6hvb 1 26 2 OR . 1 1 5 5 LYS HD3 H . . . 1 1 5 5 LYS HA H . . . . . . . 6.38 . . . . . A . 8 LYS HD3 . . A . 8 LYS HA . . . 8 LYS QD . . . . . 8 LYS HA . . c34319_6hvb 1 27 1 . . 1 1 6 6 TYR H H . . . 1 1 5 5 LYS HA H . . . . . . . 3.52 . . . . . A . 9 TYR H . . A . 8 LYS HA . . . 9 TYR HN . . . . . 8 LYS HA . . c34319_6hvb 1 28 1 . . 1 1 6 6 TYR H H . . . 1 1 5 5 LYS HG2 H . . . . . . . 5.50 . . . . . A . 9 TYR H . . A . 8 LYS HG2 . . . 9 TYR HN . . . . . 8 LYS HG2 . . c34319_6hvb 1 29 1 . . 1 1 6 6 TYR QD H . . . 1 1 5 5 LYS HG2 H . . . . . . . 7.64 . . . . . A . 9 TYR QD . . A . 8 LYS HG2 . . . 9 TYR QD . . . . . 8 LYS HG2 . . c34319_6hvb 1 30 1 . . 1 1 5 5 LYS HG2 H . . . 1 1 6 6 TYR QE H . . . . . . . 7.63 . . . . . A . 8 LYS HG2 . . A . 9 TYR QE . . . 8 LYS HG2 . . . . . 9 TYR QE . . c34319_6hvb 1 31 1 . . 1 1 6 6 TYR H H . . . 1 1 5 5 LYS HG3 H . . . . . . . 5.50 . . . . . A . 9 TYR H . . A . 8 LYS HG3 . . . 9 TYR HN . . . . . 8 LYS HG3 . . c34319_6hvb 1 32 1 . . 1 1 6 6 TYR QD H . . . 1 1 5 5 LYS HG3 H . . . . . . . 7.64 . . . . . A . 9 TYR QD . . A . 8 LYS HG3 . . . 9 TYR QD . . . . . 8 LYS HG3 . . c34319_6hvb 1 33 1 . . 1 1 6 6 TYR QE H . . . 1 1 5 5 LYS HG3 H . . . . . . . 7.63 . . . . . A . 9 TYR QE . . A . 8 LYS HG3 . . . 9 TYR QE . . . . . 8 LYS HG3 . . c34319_6hvb 1 34 1 . . 1 1 6 6 TYR QE H . . . 1 1 5 5 LYS HE2 H . . . . . . . 7.63 . . . . . A . 9 TYR QE . . A . 8 LYS HE2 . . . 9 TYR QE . . . . . 8 LYS HE2 . . c34319_6hvb 1 35 1 . . 1 1 6 6 TYR QE H . . . 1 1 5 5 LYS HE3 H . . . . . . . 7.63 . . . . . A . 9 TYR QE . . A . 8 LYS HE3 . . . 9 TYR QE . . . . . 8 LYS HE3 . . c34319_6hvb 1 36 1 . . 1 1 6 6 TYR H H . . . 1 1 6 6 TYR HB2 H . . . . . . . 3.27 . . . . . A . 9 TYR H . . A . 9 TYR HB2 . . . 9 TYR HN . . . . . 9 TYR HB2 . . c34319_6hvb 1 37 1 . . 1 1 6 6 TYR H H . . . 1 1 6 6 TYR HB3 H . . . . . . . 3.27 . . . . . A . 9 TYR H . . A . 9 TYR HB3 . . . 9 TYR HN . . . . . 9 TYR HB3 . . c34319_6hvb 1 38 1 OR . 1 1 6 6 TYR H H . . . 1 1 6 6 TYR HB2 H . . . . . . . 2.79 . . . . . A . 9 TYR H . . A . 9 TYR HB2 . . . 9 TYR HN . . . . . 9 TYR QB . . c34319_6hvb 1 38 2 OR . 1 1 6 6 TYR H H . . . 1 1 6 6 TYR HB3 H . . . . . . . 2.79 . . . . . A . 9 TYR H . . A . 9 TYR HB3 . . . 9 TYR HN . . . . . 9 TYR QB . . c34319_6hvb 1 39 1 . . 1 1 6 6 TYR H H . . . 1 1 6 6 TYR QD H . . . . . . . 6.74 . . . . . A . 9 TYR H . . A . 9 TYR QD . . . 9 TYR HN . . . . . 9 TYR QD . . c34319_6hvb 1 40 1 . . 1 1 6 6 TYR QD H . . . 1 1 6 6 TYR HA H . . . . . . . 6.09 . . . . . A . 9 TYR QD . . A . 9 TYR HA . . . 9 TYR QD . . . . . 9 TYR HA . . c34319_6hvb 1 41 1 . . 1 1 6 6 TYR HA H . . . 1 1 7 7 CYS H H . . . . . . . 2.77 . . . . . A . 9 TYR HA . . A . 10 CYS H . . . 9 TYR HA . . . . . 10 CYS HN . . c34319_6hvb 1 42 1 OR . 1 1 7 7 CYS H H . . . 1 1 6 6 TYR HB2 H . . . . . . . 3.43 . . . . . A . 10 CYS H . . A . 9 TYR HB2 . . . 10 CYS HN . . . . . 9 TYR QB . . c34319_6hvb 1 42 2 OR . 1 1 6 6 TYR HB3 H . . . 1 1 7 7 CYS H H . . . . . . . 3.43 . . . . . A . 9 TYR HB3 . . A . 10 CYS H . . . 9 TYR QB . . . . . 10 CYS HN . . c34319_6hvb 1 43 1 . . 1 1 6 6 TYR QD H . . . 1 1 7 7 CYS H H . . . . . . . 7.64 . . . . . A . 9 TYR QD . . A . 10 CYS H . . . 9 TYR QD . . . . . 10 CYS HN . . c34319_6hvb 1 44 1 OR . 1 1 7 7 CYS H H . . . 1 1 7 7 CYS HB2 H . . . . . . . 4.14 . . . . . A . 10 CYS H . . A . 10 CYS HB2 . . . 10 CYS HN . . . . . 10 CYS QB . . c34319_6hvb 1 44 2 OR . 1 1 7 7 CYS H H . . . 1 1 7 7 CYS HB3 H . . . . . . . 4.14 . . . . . A . 10 CYS H . . A . 10 CYS HB3 . . . 10 CYS HN . . . . . 10 CYS QB . . c34319_6hvb 1 45 1 OR . 1 1 7 7 CYS HA H . . . 1 1 8 8 VAL MG1 H . . . . . . . 7.62 . . . . . A . 10 CYS HA . . A . 11 VAL MG1 . . . 10 CYS HA . . . . . 11 VAL QQG . . c34319_6hvb 1 45 2 OR . 1 1 8 8 VAL MG2 H . . . 1 1 7 7 CYS HA H . . . . . . . 7.62 . . . . . A . 11 VAL MG2 . . A . 10 CYS HA . . . 11 VAL QQG . . . . . 10 CYS HA . . c34319_6hvb 1 46 1 OR . 1 1 7 7 CYS HB3 H . . . 1 1 8 8 VAL MG1 H . . . . . . . 8.50 . . . . . A . 10 CYS HB3 . . A . 11 VAL MG1 . . . 10 CYS QB . . . . . 11 VAL QQG . . c34319_6hvb 1 46 2 OR . 1 1 7 7 CYS HB2 H . . . 1 1 8 8 VAL MG1 H . . . . . . . 8.50 . . . . . A . 10 CYS HB2 . . A . 11 VAL MG1 . . . 10 CYS QB . . . . . 11 VAL QQG . . c34319_6hvb 1 46 3 OR . 1 1 8 8 VAL MG2 H . . . 1 1 7 7 CYS HB2 H . . . . . . . 8.50 . . . . . A . 11 VAL MG2 . . A . 10 CYS HB2 . . . 11 VAL QQG . . . . . 10 CYS QB . . c34319_6hvb 1 46 4 OR . 1 1 8 8 VAL MG2 H . . . 1 1 7 7 CYS HB3 H . . . . . . . 8.50 . . . . . A . 11 VAL MG2 . . A . 10 CYS HB3 . . . 11 VAL QQG . . . . . 10 CYS QB . . c34319_6hvb 1 47 1 . . 1 1 8 8 VAL H H . . . 1 1 8 8 VAL HB H . . . . . . . 3.89 . . . . . A . 11 VAL H . . A . 11 VAL HB . . . 11 VAL HN . . . . . 11 VAL HB . . c34319_6hvb 1 48 1 OR . 1 1 8 8 VAL H H . . . 1 1 8 8 VAL MG1 H . . . . . . . 6.10 . . . . . A . 11 VAL H . . A . 11 VAL MG1 . . . 11 VAL HN . . . . . 11 VAL QQG . . c34319_6hvb 1 48 2 OR . 1 1 8 8 VAL MG2 H . . . 1 1 8 8 VAL H H . . . . . . . 6.10 . . . . . A . 11 VAL MG2 . . A . 11 VAL H . . . 11 VAL QQG . . . . . 11 VAL HN . . c34319_6hvb 1 stop_ loop_ _Gen_dist_constraint_comment_org.ID _Gen_dist_constraint_comment_org.Comment_text _Gen_dist_constraint_comment_org.Comment_begin_line _Gen_dist_constraint_comment_org.Comment_begin_column _Gen_dist_constraint_comment_org.Comment_end_line _Gen_dist_constraint_comment_org.Comment_end_column _Gen_dist_constraint_comment_org.Entry_ID _Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID 1 'Restraints file 1: me7.upl' 1 1 1 28 c34319_6hvb 1 stop_ loop_ _Gen_dist_constraint_conv_err.ID _Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID _Gen_dist_constraint_conv_err.Parse_file_constraint_ID _Gen_dist_constraint_conv_err.Conv_error_type _Gen_dist_constraint_conv_err.Conv_error_note _Gen_dist_constraint_conv_err.Entry_ID _Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID 1 2 19 1 "Not handling restraint 19, item 1, resonance(s) ' .7.QH' (nmrStar names),' .7.HA' (nmrStar names) not linked" c34319_6hvb 1 2 2 20 1 "Not handling restraint 20, item 1, resonance(s) ' .7.QH' (nmrStar names),' .7.HD1' (nmrStar names) not linked" c34319_6hvb 1 3 2 21 1 "Not handling restraint 21, item 1, resonance(s) ' .7.QH' (nmrStar names),' .7.HE3' (nmrStar names) not linked" c34319_6hvb 1 4 2 22 1 "Not handling restraint 22, item 1, resonance(s) ' .7.QH' (nmrStar names) not linked" c34319_6hvb 1 5 2 23 1 "Not handling restraint 23, item 1, resonance(s) ' .7.HA' (nmrStar names),' .7.HB3' (nmrStar names) not linked" c34319_6hvb 1 6 2 24 1 "Not handling restraint 24, item 1, resonance(s) ' .7.HA' (nmrStar names),' .7.HD1' (nmrStar names) not linked" c34319_6hvb 1 7 2 25 1 "Not handling restraint 25, item 1, resonance(s) ' .7.HA' (nmrStar names),' .7.HE3' (nmrStar names) not linked" c34319_6hvb 1 8 2 26 1 "Not handling restraint 26, item 1, resonance(s) ' .7.HA' (nmrStar names) not linked" c34319_6hvb 1 9 2 27 1 "Not handling restraint 27, item 1, resonance(s) ' .7.HE3' (nmrStar names),' .7.HB2' (nmrStar names) not linked" c34319_6hvb 1 10 2 28 1 "Not handling restraint 28, item 1, resonance(s) ' .7.HB2' (nmrStar names) not linked" c34319_6hvb 1 11 2 29 1 "Not handling restraint 29, item 1, resonance(s) ' .7.HB2' (nmrStar names) not linked" c34319_6hvb 1 12 2 30 1 "Not handling restraint 30, item 1, resonance(s) ' .7.HB2' (nmrStar names) not linked" c34319_6hvb 1 13 2 31 1 "Not handling restraint 31, item 1, resonance(s) ' .7.HE3' (nmrStar names),' .7.HB3' (nmrStar names) not linked" c34319_6hvb 1 14 2 32 1 "Not handling restraint 32, item 1, resonance(s) ' .7.HB3' (nmrStar names) not linked" c34319_6hvb 1 15 2 33 1 "Not handling restraint 33, item 1, resonance(s) ' .7.HD1' (nmrStar names) not linked" c34319_6hvb 1 16 2 34 1 "Not handling restraint 34, item 1, resonance(s) ' .7.HD1' (nmrStar names) not linked" c34319_6hvb 1 17 2 35 1 "Not handling restraint 35, item 1, resonance(s) ' .7.HD1' (nmrStar names) not linked" c34319_6hvb 1 18 2 36 1 "Not handling restraint 36, item 1, resonance(s) ' .7.HE3' (nmrStar names) not linked" c34319_6hvb 1 19 2 37 1 "Not handling restraint 37, item 1, resonance(s) ' .7.HE3' (nmrStar names) not linked" c34319_6hvb 1 20 2 37 1 "Not handling restraint 37, item 1, resonance(s) ' .7.HE3' (nmrStar names) not linked" c34319_6hvb 1 21 2 38 1 "Not handling restraint 38, item 1, resonance(s) ' .7.HE3' (nmrStar names) not linked" c34319_6hvb 1 22 2 39 1 "Not handling restraint 39, item 1, resonance(s) ' .7.HE1' (nmrStar names) not linked" c34319_6hvb 1 23 2 39 1 "Not handling restraint 39, item 1, resonance(s) ' .7.HE1' (nmrStar names) not linked" c34319_6hvb 1 24 2 40 1 "Not handling restraint 40, item 1, resonance(s) ' .7.HE1' (nmrStar names) not linked" c34319_6hvb 1 25 2 40 1 "Not handling restraint 40, item 1, resonance(s) ' .7.HE1' (nmrStar names) not linked" c34319_6hvb 1 26 2 41 1 "Not handling restraint 41, item 1, resonance(s) ' .7.HZ2' (nmrStar names) not linked" c34319_6hvb 1 27 2 41 1 "Not handling restraint 41, item 1, resonance(s) ' .7.HZ2' (nmrStar names) not linked" c34319_6hvb 1 28 2 42 1 "Not handling restraint 42, item 1, resonance(s) ' .7.HZ2' (nmrStar names) not linked" c34319_6hvb 1 29 2 42 1 "Not handling restraint 42, item 1, resonance(s) ' .7.HZ2' (nmrStar names) not linked" c34319_6hvb 1 stop_ save_ save_MR_file_comment_1 _Org_constr_file_comment.Sf_framecode MR_file_comment_1 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID c34319_6hvb _Org_constr_file_comment.ID 1 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 1 _Org_constr_file_comment.Details 'Generated by Wattos' _Org_constr_file_comment.Comment "*HEADER PEPTIDE BINDING PROTEIN 10-OCT-18 6HVB *TITLE NMR STRUCTURE OF UROTENSIN PEPTIDE ASP-C[CYS-PHE-(N-ME)TRP-LYS-TYR- *TITLE 2 CYS]-VAL IN SDS SOLUTION *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: UROTENSIN-2; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: UROTENSIN II,UII; *COMPND 5 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 4 ORGANISM_COMMON: HUMAN; *SOURCE 5 ORGANISM_TAXID: 9606 *KEYWDS G PROTEIN-COUPLED RECEPTOR, UROTENSIN II RECEPTOR, NMR SOLUTIONS, *KEYWDS 2 SDS, N-METHYLATION, PEPTIDE BINDING PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR D.BRANCACCIO,A.CAROTENUTO,F.MERLINO,E.BILLARD,A.M.YOUSIF,S.DI MARO, *AUTHOR 2 L.ABATE,R.BELLAVITA,R.D'EMMANUELE DI VILLA BIANCA,P.SANTICIOLI, *AUTHOR 3 L.MARINELLI,E.NOVELLINO,T.E.HEBERT,W.D.LUBELL,D.CHATENET,P.GRIECO *REVDAT 1 16-JAN-19 6HVB 0" save_